Coverage for /builds/ase/ase/ase/data/g2_2.py: 92.86%

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1# fmt: off 

2 

3# flake8: noqa 

4""" 

5The following contains a database of small molecules 

6 

7Data for the G2/97 database are from 

8Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997). 

9See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files. 

10 

11All numbers are experimental values, except for coordinates, which are 

12MP2(full)/6-31G(d) optimized geometries (from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm) 

13 

14Atomic species: 

15ref: Curtiss et al. JCP 106, 1063 (1997). 

16'Enthalpy' is the experimental enthalpies of formation at 0K 

17'thermal correction' is the thermal corrections H(298)-H(0) 

18 

19Molecular species: 

20ref: Staroverov et al. JCP 119, 12129 (2003) 

21'Enthalpy' is the experimental enthalpies of formation at 298K 

22'ZPE' is the zero-point energies 

23'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K) 

24ZPE and thermal corrections are estimated from B3LYP geometries and vibrations. 

25 

26For details about G2-1 and G2-2 sets see doi:10.1063/1.477422. 

27 

28Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/ 

29Information presented on these pages is considered public information 

30and may be distributed or copied http://www.nist.gov/public_affairs/disclaimer.cfm 

31""" 

32from typing import List 

33 

34from ase.atoms import Atoms 

35from ase.data.g2_1 import data as data1 

36 

37atom_names = ['H', 'B', 'C', 'N', 'O', 'F', 'Al', 'Si', 'S', 'Cl'] 

38 

39molecule_names = ['BF3', 'BCl3', 'AlF3', 'AlCl3', 'CF4', 'CCl4', 'OCS', 'CS2', 'COF2', 'SiF4', 'SiCl4', 'N2O', 'ClNO', 'NF3', 'PF3', 'O3', 'F2O', 'ClF3', 'C2F4', 'C2Cl4', 'CF3CN', 'C3H4_C3v', 'C3H4_D2d', 'C3H4_C2v', 'C3H6_Cs', 'C3H6_D3h', 'C3H8', 'butadiene', '2-butyne', 'methylenecyclopropane', 'bicyclobutane', 'cyclobutene', 'cyclobutane', 'isobutene', 'trans-butane', 'isobutane', 'C5H8', 'C6H6', 'H2CF2', 'HCF3', 'H2CCl2', 'HCCl3', 'H3CNH2', 'CH3CN', 'CH3NO2', 'CH3ONO', 

40 'CH3SiH3', 'HCOOH', 'HCOOCH3', 'CH3CONH2', 'CH2NHCH2', 'NCCN', 'C2H6NH', 'CH3CH2NH2', 'H2CCO', 'CH2OCH2', 'CH3CHO', 'OCHCHO', 'CH3CH2OH', 'CH3OCH3', 'CH2SCH2', 'C2H6SO', 'CH3CH2SH', 'CH3SCH3', 'H2CCHF', 'CH3CH2Cl', 'H2CCHCl', 'H2CCHCN', 'CH3COCH3', 'CH3COOH', 'CH3COF', 'CH3COCl', 'C3H7Cl', 'C2H6CHOH', 'CH3CH2OCH3', 'C3H9N', 'C4H4O', 'C4H4S', 'C4H4NH', 'C5H5N', 'H2', 'SH', 'CCH', 'C2H3', 'CH3CO', 'H2COH', 'CH3O', 'CH3CH2O', 'CH3S', 'C2H5', 'C3H7', 'C3H9C', 'NO2'] 

41 

42data = { 

43 '2-butyne': {'CAS No.': 503173, 

44 'ZPE': 51.8731, 

45 'charges': None, 

46 'database': 'G2-2', 

47 'description': 'Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).', 

48 'enthalpy': 34.8, 

49 'magmoms': None, 

50 'name': 'C_4H_6 (2-butyne)', 

51 'positions': [[0.0, 0.0, 2.071955], 

52 [0.0, 0.0, 0.60997], 

53 [0.0, 0.0, -0.60997], 

54 [0.0, 0.0, -2.071955], 

55 [0.0, 1.020696, 2.464562], 

56 [-0.883949, -0.510348, 2.464562], 

57 [0.883949, -0.510348, 2.464562], 

58 [0.0, 1.020696, -2.464562], 

59 [0.883949, -0.510348, -2.464562], 

60 [-0.883949, -0.510348, -2.464562]], 

61 'symbols': 'CCCCHHHHHH', 

62 'thermal correction': 4.2344}, 

63 'Al': {'CAS No.': 7429905, 

64 'charges': None, 

65 'database': 'G2-2', 

66 'description': 'Al atom', 

67 'enthalpy': 78.23, 

68 'ionization energy': 5.99, 

69 'magmoms': [1.0], 

70 'name': 'Aluminium', 

71 'positions': [[0.0, 0.0, 0.0]], 

72 'symbols': 'Al', 

73 'thermal correction': 1.08}, 

74 'AlCl3': {'CAS No.': 7446700, 

75 'ZPE': 2.9687, 

76 'charges': None, 

77 'database': 'G2-2', 

78 'description': 'AlCl3, Planar D3h symm.', 

79 'enthalpy': -139.7, 

80 'magmoms': None, 

81 'name': 'AlCl_3', 

82 'positions': [[0.0, 0.0, 0.0], 

83 [0.0, 2.069041, 0.0], 

84 [1.791842, -1.03452, 0.0], 

85 [-1.791842, -1.03452, 0.0]], 

86 'symbols': 'AlClClCl', 

87 'thermal correction': 3.9464}, 

88 'AlF3': {'CAS No.': 7784181, 

89 'ZPE': 4.8645, 

90 'charges': None, 

91 'database': 'G2-2', 

92 'description': 'AlF3, Planar D3h symm.', 

93 'enthalpy': -289.0, 

94 'magmoms': None, 

95 'name': 'AlF_3', 

96 'positions': [[0.0, 0.0, 0.0], 

97 [0.0, 1.64472, 0.0], 

98 [1.424369, -0.82236, 0.0], 

99 [-1.424369, -0.82236, 0.0]], 

100 'symbols': 'AlFFF', 

101 'thermal correction': 3.3986}, 

102 'B': {'CAS No.': 7440428, 

103 'charges': None, 

104 'database': 'G2-2', 

105 'description': 'B atom', 

106 'enthalpy': 136.2, 

107 'ionization energy': 8.3, 

108 'magmoms': [1.0], 

109 'name': 'Boron', 

110 'positions': [[0.0, 0.0, 0.0]], 

111 'symbols': 'B', 

112 'thermal correction': 0.29}, 

113 'BCl3': {'CAS No.': 10294345, 

114 'ZPE': 4.6536, 

115 'charges': None, 

116 'database': 'G2-2', 

117 'description': 'BCl3, Planar D3h symm.', 

118 'enthalpy': -96.3, 

119 'magmoms': None, 

120 'name': 'BCl_3', 

121 'positions': [[0.0, 0.0, 0.0], 

122 [0.0, 1.735352, 0.0], 

123 [1.502859, -0.867676, 0.0], 

124 [-1.502859, -0.867676, 0.0]], 

125 'symbols': 'BClClCl', 

126 'thermal correction': 3.3729}, 

127 'BF3': {'CAS No.': 7637072, 

128 'ZPE': 7.8257, 

129 'charges': None, 

130 'database': 'G2-2', 

131 'description': 'BF3, Planar D3h symm.', 

132 'enthalpy': -271.4, 

133 'magmoms': None, 

134 'name': 'BF_3', 

135 'positions': [[0.0, 0.0, 0.0], 

136 [0.0, 1.32176, 0.0], 

137 [1.144678, -0.66088, 0.0], 

138 [-1.144678, -0.66088, 0.0]], 

139 'symbols': 'BFFF', 

140 'thermal correction': 2.7893}, 

141 'C': {'CAS No.': 7440440, 

142 'charges': None, 

143 'database': 'G2-1', 

144 'description': 'C atom', 

145 'enthalpy': 169.98, 

146 'ionization energy': 11.26, 

147 'magmoms': [2.0], 

148 'name': 'Carbon', 

149 'positions': [[0.0, 0.0, 0.0]], 

150 'symbols': 'C', 

151 'thermal correction': 0.25}, 

152 'C2Cl4': {'CAS No.': 127184, 

153 'ZPE': 9.4628, 

154 'charges': None, 

155 'database': 'G2-2', 

156 'description': 'C2Cl4 (Cl2C=CCl2), D2h symm.', 

157 'enthalpy': -3.0, 

158 'magmoms': None, 

159 'name': 'C_2Cl_4', 

160 'positions': [[0.0, 0.0, 0.675402], 

161 [0.0, 0.0, -0.675402], 

162 [0.0, 1.448939, 1.589701], 

163 [0.0, -1.448939, 1.589701], 

164 [0.0, -1.448939, -1.589701], 

165 [0.0, 1.448939, -1.589701]], 

166 'symbols': 'CCClClClCl', 

167 'thermal correction': 4.7132}, 

168 'C2F4': {'CAS No.': 116143, 

169 'ZPE': 13.4118, 

170 'charges': None, 

171 'database': 'G2-2', 

172 'description': 'C2F4 (F2C=CF2), D2H symm.', 

173 'enthalpy': -157.4, 

174 'magmoms': None, 

175 'name': 'C_2F_4', 

176 'positions': [[0.0, 0.0, 0.66323], 

177 [0.0, 0.0, -0.66323], 

178 [0.0, 1.112665, 1.385652], 

179 [0.0, -1.112665, 1.385652], 

180 [0.0, 1.112665, -1.385652], 

181 [0.0, -1.112665, -1.385652]], 

182 'symbols': 'CCFFFF', 

183 'thermal correction': 3.9037}, 

184 'C2H3': {'CAS No.': 2669898, 

185 'ZPE': 22.5747, 

186 'charges': None, 

187 'database': 'G2-2', 

188 'description': "C2H3 radical, Cs symm, 2-A'.", 

189 'enthalpy': 71.6, 

190 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0], 

191 'name': 'C_2H_3 (2A)(vinyl)', 

192 'positions': [[0.049798, -0.576272, 0.0], 

193 [0.049798, 0.710988, 0.0], 

194 [-0.87675, -1.151844, 0.0], 

195 [0.969183, -1.154639, 0.0], 

196 [-0.690013, 1.498185, 0.0]], 

197 'symbols': 'CCHHH', 

198 'thermal correction': 2.5483}, 

199 'C2H5': {'CAS No.': 2025561, 

200 'ZPE': 36.5675, 

201 'charges': None, 

202 'database': 'G2-2', 

203 'description': "C2H5 radical, Staggered, Cs symm, 2-A'.", 

204 'enthalpy': 28.9, 

205 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0], 

206 'name': 'C_2H_5 (2A)', 

207 'positions': [[-0.014359, -0.694617, 0.0], 

208 [-0.014359, 0.794473, 0.0], 

209 [1.006101, -1.104042, 0.0], 

210 [-0.517037, -1.093613, 0.884839], 

211 [-0.517037, -1.093613, -0.884839], 

212 [0.100137, 1.346065, 0.923705], 

213 [0.100137, 1.346065, -0.923705]], 

214 'symbols': 'CCHHHHH', 

215 'thermal correction': 3.0942}, 

216 'C2H6CHOH': {'CAS No.': 67630, 

217 'ZPE': 66.5612, 

218 'charges': None, 

219 'database': 'G2-2', 

220 'description': 'Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.', 

221 'enthalpy': -65.2, 

222 'magmoms': None, 

223 'name': '(CH_3)_2CHOH (isopropanol)', 

224 'positions': [[0.027191, 1.363691, -0.167516], 

225 [-0.000926, 0.036459, 0.370128], 

226 [0.859465, 1.775647, 0.121307], 

227 [0.007371, 0.082145, 1.470506], 

228 [-1.313275, -0.563514, -0.088979], 

229 [1.200721, -0.76448, -0.10492], 

230 [-1.334005, -0.607253, -1.181009], 

231 [1.202843, -0.807817, -1.197189], 

232 [-2.147812, 0.054993, 0.247676], 

233 [2.136462, -0.299324, 0.223164], 

234 [-1.438709, -1.574275, 0.30834], 

235 [1.177736, -1.784436, 0.289967]], 

236 'symbols': 'OCHHCCHHHHHH', 

237 'thermal correction': 4.0732}, 

238 'C2H6NH': {'CAS No.': 124403, 

239 'ZPE': 57.0287, 

240 'charges': None, 

241 'database': 'G2-2', 

242 'description': 'Dimethylamine, (CH3)2NH, Cs symm.', 

243 'enthalpy': -4.4, 

244 'magmoms': None, 

245 'name': '(CH_3)_2NH (dimethylamine)', 

246 'positions': [[-0.02753, -0.224702, 1.20488], 

247 [-0.02753, 0.59247, 0.0], 

248 [-0.02753, -0.224702, -1.20488], 

249 [0.791501, -0.962742, 1.248506], 

250 [0.039598, 0.421182, 2.083405], 

251 [-0.97222, -0.772987, 1.26175], 

252 [0.805303, 1.17822, 0.0], 

253 [0.791501, -0.962742, -1.248506], 

254 [0.039598, 0.421182, -2.083405], 

255 [-0.97222, -0.772987, -1.26175]], 

256 'symbols': 'CNCHHHHHHH', 

257 'thermal correction': 3.376}, 

258 'C2H6SO': {'CAS No.': 67685, 

259 'ZPE': 48.8479, 

260 'charges': None, 

261 'database': 'G2-2', 

262 'description': 'Dimethylsulfoxide (CH3)2SO, Cs symm.', 

263 'enthalpy': -36.2, 

264 'magmoms': None, 

265 'name': '(CH_3)_2SO (dimethyl sulfoxide)', 

266 'positions': [[2e-06, 0.231838, -0.438643], 

267 [2e-05, 1.500742, 0.379819], 

268 [1.339528, -0.809022, 0.180717], 

269 [-1.339548, -0.808992, 0.180718], 

270 [1.255835, -0.896385, 1.266825], 

271 [-2.279404, -0.313924, -0.068674], 

272 [1.304407, -1.793327, -0.292589], 

273 [2.279395, -0.313974, -0.068674], 

274 [-1.304447, -1.793298, -0.292587], 

275 [-1.255857, -0.896355, 1.266826]], 

276 'symbols': 'SOCCHHHHHH', 

277 'thermal correction': 4.1905}, 

278 'C3H4_C2v': {'CAS No.': 2781853, 

279 'ZPE': 34.7603, 

280 'charges': None, 

281 'database': 'G2-2', 

282 'description': 'Cyclopropene (C3H4), C2v symm.', 

283 'enthalpy': 66.2, 

284 'magmoms': None, 

285 'name': 'C_3H_4 (cyclopropene)', 

286 'positions': [[0.0, 0.0, 0.858299], 

287 [0.0, -0.650545, -0.498802], 

288 [0.0, 0.650545, -0.498802], 

289 [0.912438, 0.0, 1.456387], 

290 [-0.912438, 0.0, 1.456387], 

291 [0.0, -1.584098, -1.038469], 

292 [0.0, 1.584098, -1.038469]], 

293 'symbols': 'CCCHHHH', 

294 'thermal correction': 2.6763}, 

295 'C3H4_C3v': {'CAS No.': 74997, 

296 'ZPE': 34.2614, 

297 'charges': None, 

298 'database': 'G2-2', 

299 'description': 'Propyne (C3H4), C3v symm.', 

300 'enthalpy': 44.2, 

301 'magmoms': None, 

302 'name': 'CH_3CCH (propyne)', 

303 'positions': [[0.0, 0.0, 0.214947], 

304 [0.0, 0.0, 1.43313], 

305 [0.0, 0.0, -1.246476], 

306 [0.0, 0.0, 2.498887], 

307 [0.0, 1.021145, -1.636167], 

308 [0.884337, -0.510572, -1.636167], 

309 [-0.884337, -0.510572, -1.636167]], 

310 'symbols': 'CCCHHHH', 

311 'thermal correction': 3.1193}, 

312 'C3H4_D2d': {'CAS No.': 463490, 

313 'ZPE': 34.1189, 

314 'charges': None, 

315 'database': 'G2-2', 

316 'description': 'Allene (C3H4), D2d symm.', 

317 'enthalpy': 45.5, 

318 'magmoms': None, 

319 'name': 'CH_2:C:CH_2 (allene)', 

320 'positions': [[0.0, 0.0, 0.0], 

321 [0.0, 0.0, 1.31119], 

322 [0.0, 0.0, -1.31119], 

323 [0.0, 0.926778, 1.876642], 

324 [0.0, -0.926778, 1.876642], 

325 [0.926778, 0.0, -1.876642], 

326 [-0.926778, 0.0, -1.876642]], 

327 'symbols': 'CCCHHHH', 

328 'thermal correction': 2.9744}, 

329 'C3H6_Cs': {'CAS No.': 115071, 

330 'ZPE': 49.1836, 

331 'charges': None, 

332 'database': 'G2-2', 

333 'description': 'Propene (C3H6), Cs symm.', 

334 'enthalpy': 4.8, 

335 'magmoms': None, 

336 'name': 'CH_3CH:CH_2 (propylene)', 

337 'positions': [[1.29129, 0.133682, 0.0], 

338 [0.0, 0.479159, 0.0], 

339 [1.60116, -0.90742, 0.0], 

340 [2.0808, 0.877337, 0.0], 

341 [-0.263221, 1.536098, 0.0], 

342 [-1.139757, -0.492341, 0.0], 

343 [-0.776859, -1.523291, 0.0], 

344 [-1.77554, -0.352861, 0.88042], 

345 [-1.77554, -0.352861, -0.88042]], 

346 'symbols': 'CCHHHCHHH', 

347 'thermal correction': 3.1727}, 

348 'C3H6_D3h': {'CAS No.': 75194, 

349 'ZPE': 50.2121, 

350 'charges': None, 

351 'database': 'G2-2', 

352 'description': 'Cyclopropane (C3H6), D3h symm.', 

353 'enthalpy': 12.7, 

354 'magmoms': None, 

355 'name': 'C_3H_6 (cyclopropane)', 

356 'positions': [[0.0, 0.866998, 0.0], 

357 [0.750842, -0.433499, 0.0], 

358 [-0.750842, -0.433499, 0.0], 

359 [0.0, 1.455762, 0.910526], 

360 [0.0, 1.455762, -0.910526], 

361 [1.260727, -0.727881, -0.910526], 

362 [1.260727, -0.727881, 0.910526], 

363 [-1.260727, -0.727881, 0.910526], 

364 [-1.260727, -0.727881, -0.910526]], 

365 'symbols': 'CCCHHHHHH', 

366 'thermal correction': 2.7272}, 

367 'C3H7': {'CAS No.': 2025550, 

368 'ZPE': 54.2928, 

369 'charges': None, 

370 'database': 'G2-2', 

371 'description': "(CH3)2CH radical, Cs symm, 2-A'.", 

372 'enthalpy': 21.5, 

373 'magmoms': [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 

374 'name': '(CH_3)_2CH (2A)', 

375 'positions': [[0.014223, 0.54385, 0.0], 

376 [0.014223, -0.199742, 1.291572], 

377 [0.014223, -0.199742, -1.291572], 

378 [-0.32289, 1.575329, 0.0], 

379 [0.221417, 0.459174, 2.138477], 

380 [0.221417, 0.459174, -2.138477], 

381 [-0.955157, -0.684629, 1.484633], 

382 [0.767181, -0.995308, 1.286239], 

383 [0.767181, -0.995308, -1.286239], 

384 [-0.955157, -0.684629, -1.484633]], 

385 'symbols': 'CCCHHHHHHH', 

386 'thermal correction': 3.8435}, 

387 'C3H7Cl': {'CAS No.': 540545, 

388 'ZPE': 58.6696, 

389 'charges': None, 

390 'database': 'G2-2', 

391 'description': 'Propyl chloride (CH3CH2CH2Cl), Cs symm.', 

392 'enthalpy': -31.5, 

393 'magmoms': None, 

394 'name': 'CH_3CH_2CH_2Cl (propyl chloride)', 

395 'positions': [[0.892629, -0.642344, 0.0], 

396 [2.365587, -0.245168, 0.0], 

397 [0.0, 0.582921, 0.0], 

398 [0.663731, -1.252117, 0.879201], 

399 [0.663731, -1.252117, -0.879201], 

400 [3.005476, -1.130924, 0.0], 

401 [-1.73281, 0.139743, 0.0], 

402 [2.614882, 0.347704, -0.88473], 

403 [2.614882, 0.347704, 0.88473], 

404 [0.172881, 1.195836, 0.88646], 

405 [0.172881, 1.195836, -0.88646]], 

406 'symbols': 'CCCHHHClHHHH', 

407 'thermal correction': 3.9885}, 

408 'C3H8': {'CAS No.': 74986, 

409 'ZPE': 63.8008, 

410 'charges': None, 

411 'database': 'G2-2', 

412 'description': 'Propane (C3H8), C2v symm.', 

413 'enthalpy': -25.0, 

414 'magmoms': None, 

415 'name': 'C_3H_8 (propane)', 

416 'positions': [[0.0, 0.0, 0.587716], 

417 [0.0, 1.266857, -0.260186], 

418 [0.0, -1.266857, -0.260186], 

419 [-0.876898, 0.0, 1.244713], 

420 [0.876898, 0.0, 1.244713], 

421 [0.0, 2.16615, 0.362066], 

422 [0.0, -2.16615, 0.362066], 

423 [0.883619, 1.304234, -0.904405], 

424 [-0.883619, 1.304234, -0.904405], 

425 [-0.883619, -1.304234, -0.904405], 

426 [0.883619, -1.304234, -0.904405]], 

427 'symbols': 'CCCHHHHHHHH', 

428 'thermal correction': 3.4632}, 

429 'C3H9C': {'CAS No.': 1605738, 

430 'ZPE': 71.7833, 

431 'charges': None, 

432 'database': 'G2-2', 

433 'description': 't-Butyl radical, (CH3)3C, C3v symm.', 

434 'enthalpy': 12.3, 

435 'magmoms': [1.0, 

436 0.0, 

437 0.0, 

438 0.0, 

439 0.0, 

440 0.0, 

441 0.0, 

442 0.0, 

443 0.0, 

444 0.0, 

445 0.0, 

446 0.0, 

447 0.0], 

448 'name': '(CH_3)_3C (t-butyl radical)', 

449 'positions': [[0.0, 0.0, 0.191929], 

450 [0.0, 1.478187, -0.020866], 

451 [1.280147, -0.739093, -0.020866], 

452 [-1.280147, -0.739093, -0.020866], 

453 [0.0, 1.731496, -1.093792], 

454 [-0.887043, 1.945769, 0.417565], 

455 [0.887043, 1.945769, 0.417565], 

456 [1.49952, -0.865748, -1.093792], 

457 [2.128607, -0.204683, 0.417565], 

458 [1.241564, -1.741086, 0.417565], 

459 [-1.49952, -0.865748, -1.093792], 

460 [-1.241564, -1.741086, 0.417565], 

461 [-2.128607, -0.204683, 0.417565]], 

462 'symbols': 'CCCCHHHHHHHHH', 

463 'thermal correction': 4.6662}, 

464 'C3H9N': {'CAS No.': 75503, 

465 'ZPE': 74.1584, 

466 'charges': None, 

467 'database': 'G2-2', 

468 'description': 'Trimethyl Amine, (CH3)3N, C3v symm.', 

469 'enthalpy': -5.7, 

470 'magmoms': None, 

471 'name': '(CH_3)_3N (trimethylamine)', 

472 'positions': [[0.0, 0.0, 0.395846], 

473 [0.0, 1.378021, -0.065175], 

474 [1.193401, -0.689011, -0.065175], 

475 [-1.193401, -0.689011, -0.065175], 

476 [0.0, 1.461142, -1.167899], 

477 [0.886156, 1.891052, 0.317655], 

478 [-0.886156, 1.891052, 0.317655], 

479 [1.265386, -0.730571, -1.167899], 

480 [1.194621, -1.71296, 0.317655], 

481 [2.080777, -0.178092, 0.317655], 

482 [-1.265386, -0.730571, -1.167899], 

483 [-2.080777, -0.178092, 0.317655], 

484 [-1.194621, -1.71296, 0.317655]], 

485 'symbols': 'NCCCHHHHHHHHH', 

486 'thermal correction': 4.0631}, 

487 'C4H4NH': {'CAS No.': 109977, 

488 'ZPE': 50.9688, 

489 'charges': None, 

490 'database': 'G2-2', 

491 'description': 'Pyrrole (Planar cyclic C4H4NH), C2v symm.', 

492 'enthalpy': 25.9, 

493 'magmoms': None, 

494 'name': 'C_4H_5N (pyrrole)', 

495 'positions': [[0.0, 0.0, 2.129296], 

496 [0.0, 0.0, 1.118684], 

497 [0.0, 1.124516, 0.333565], 

498 [0.0, -1.124516, 0.333565], 

499 [0.0, 0.708407, -0.983807], 

500 [0.0, -0.708407, -0.983807], 

501 [0.0, 2.112872, 0.770496], 

502 [0.0, -2.112872, 0.770496], 

503 [0.0, 1.357252, -1.849085], 

504 [0.0, -1.357252, -1.849085]], 

505 'symbols': 'HNCCCCHHHH', 

506 'thermal correction': 3.1156}, 

507 'C4H4O': {'CAS No.': 110009, 

508 'ZPE': 43.2116, 

509 'charges': None, 

510 'database': 'G2-2', 

511 'description': 'Furan (cyclic C4H4O), C2v symm.', 

512 'enthalpy': -8.3, 

513 'magmoms': None, 

514 'name': 'C_4H_4O (furan)', 

515 'positions': [[0.0, 0.0, 1.163339], 

516 [0.0, 1.0947, 0.348039], 

517 [0.0, -1.0947, 0.348039], 

518 [0.0, 0.7132, -0.962161], 

519 [0.0, -0.7132, -0.962161], 

520 [0.0, 2.049359, 0.851113], 

521 [0.0, -2.049359, 0.851113], 

522 [0.0, 1.370828, -1.819738], 

523 [0.0, -1.370828, -1.819738]], 

524 'symbols': 'OCCCCHHHH', 

525 'thermal correction': 2.948}, 

526 'C4H4S': {'CAS No.': 110021, 

527 'ZPE': 41.2029, 

528 'charges': None, 

529 'database': 'G2-2', 

530 'description': 'Thiophene (cyclic C4H4S), C2v symm.', 

531 'enthalpy': 27.5, 

532 'magmoms': None, 

533 'name': 'C_4H_4S (thiophene)', 

534 'positions': [[0.0, 0.0, 1.189753], 

535 [0.0, 1.233876, -0.001474], 

536 [0.0, -1.233876, -0.001474], 

537 [0.0, 0.709173, -1.272322], 

538 [0.0, -0.709173, -1.272322], 

539 [0.0, 2.275343, 0.291984], 

540 [0.0, -2.275343, 0.291984], 

541 [0.0, 1.321934, -2.167231], 

542 [0.0, -1.321934, -2.167231]], 

543 'symbols': 'SCCCCHHHH', 

544 'thermal correction': 3.1702}, 

545 'C5H5N': {'CAS No.': 110861, 

546 'ZPE': 54.823, 

547 'charges': None, 

548 'database': 'G2-2', 

549 'description': 'Pyridine (cyclic C5H5N), C2v symm.', 

550 'enthalpy': 33.6, 

551 'magmoms': None, 

552 'name': 'C_5H_5N (pyridine)', 

553 'positions': [[0.0, 0.0, 1.424672], 

554 [0.0, 0.0, -1.386178], 

555 [0.0, 1.144277, 0.720306], 

556 [0.0, -1.144277, 0.720306], 

557 [0.0, -1.196404, -0.672917], 

558 [0.0, 1.196404, -0.672917], 

559 [0.0, 0.0, -2.473052], 

560 [0.0, 2.060723, 1.307477], 

561 [0.0, -2.060723, 1.307477], 

562 [0.0, -2.155293, -1.183103], 

563 [0.0, 2.155293, -1.183103]], 

564 'symbols': 'NCCCCCHHHHH', 

565 'thermal correction': 3.3007}, 

566 'C5H8': {'CAS No.': 157404, 

567 'ZPE': 70.9964, 

568 'charges': None, 

569 'database': 'G2-2', 

570 'description': 'Spiropentane (C5H8), D2d symm.', 

571 'enthalpy': 44.3, 

572 'magmoms': None, 

573 'name': 'C_5H_8 (spiropentane)', 

574 'positions': [[0.0, 0.0, 0.0], 

575 [0.0, 0.762014, 1.265752], 

576 [0.0, -0.762014, 1.265752], 

577 [0.762014, 0.0, -1.265752], 

578 [-0.762014, 0.0, -1.265752], 

579 [-0.914023, 1.265075, 1.56809], 

580 [0.914023, 1.265075, 1.56809], 

581 [-0.914023, -1.265075, 1.56809], 

582 [0.914023, -1.265075, 1.56809], 

583 [1.265075, -0.914023, -1.56809], 

584 [1.265075, 0.914023, -1.56809], 

585 [-1.265075, -0.914023, -1.56809], 

586 [-1.265075, 0.914023, -1.56809]], 

587 'symbols': 'CCCCCHHHHHHHH', 

588 'thermal correction': 3.7149}, 

589 'C6H6': {'CAS No.': 71432, 

590 'ZPE': 61.9252, 

591 'charges': None, 

592 'database': 'G2-2', 

593 'description': 'Benzene (C6H6), D6h symm.', 

594 'enthalpy': 19.7, 

595 'ionization energy': 9.24, 

596 'magmoms': None, 

597 'name': 'C_6H_6 (benzene)', 

598 'positions': [[0.0, 1.395248, 0.0], 

599 [1.20832, 0.697624, 0.0], 

600 [1.20832, -0.697624, 0.0], 

601 [0.0, -1.395248, 0.0], 

602 [-1.20832, -0.697624, 0.0], 

603 [-1.20832, 0.697624, 0.0], 

604 [0.0, 2.48236, 0.0], 

605 [2.149787, 1.24118, 0.0], 

606 [2.149787, -1.24118, 0.0], 

607 [0.0, -2.48236, 0.0], 

608 [-2.149787, -1.24118, 0.0], 

609 [-2.149787, 1.24118, 0.0]], 

610 'symbols': 'CCCCCCHHHHHH', 

611 'thermal correction': 3.3886, 

612 'vertical ionization energy': 9.25}, 

613 'CCH': {'CAS No.': 2122487, 

614 'ZPE': 7.8533, 

615 'charges': None, 

616 'database': 'G2-2', 

617 'description': 'CCH radical, C*v symm.', 

618 'enthalpy': 135.1, 

619 'magmoms': [0.0, 1.0, 0.0], 

620 'name': 'CCH(Ethynyl radical)', 

621 'positions': [[0.0, 0.0, -0.462628], 

622 [0.0, 0.0, 0.717162], 

623 [0.0, 0.0, -1.527198]], 

624 'symbols': 'CCH', 

625 'thermal correction': 2.783}, 

626 'CCl4': {'CAS No.': 56235, 

627 'ZPE': 5.7455, 

628 'charges': None, 

629 'database': 'G2-2', 

630 'description': 'CCl4, Td symm.', 

631 'enthalpy': -22.9, 

632 'magmoms': None, 

633 'name': 'CCl_4', 

634 'positions': [[0.0, 0.0, 0.0], 

635 [1.02134, 1.02134, 1.02134], 

636 [-1.02134, -1.02134, 1.02134], 

637 [-1.02134, 1.02134, -1.02134], 

638 [1.02134, -1.02134, -1.02134]], 

639 'symbols': 'CClClClCl', 

640 'thermal correction': 4.1754}, 

641 'CF3CN': {'CAS No.': 353855, 

642 'ZPE': 14.102, 

643 'charges': None, 

644 'database': 'G2-2', 

645 'description': 'CF3CN, C3v symm.', 

646 'enthalpy': -118.4, 

647 'magmoms': None, 

648 'name': 'CF_3CN', 

649 'positions': [[0.0, 0.0, -0.32635], 

650 [0.0, 0.0, 1.15083], 

651 [0.0, 1.257579, -0.787225], 

652 [1.089096, -0.62879, -0.787225], 

653 [-1.089096, -0.62879, -0.787225], 

654 [0.0, 0.0, 2.329741]], 

655 'symbols': 'CCFFFN', 

656 'thermal correction': 3.7996}, 

657 'CF4': {'CAS No.': 75730, 

658 'ZPE': 10.5999, 

659 'charges': None, 

660 'database': 'G2-2', 

661 'description': 'CF4, Td symm.', 

662 'enthalpy': -223.0, 

663 'magmoms': None, 

664 'name': 'CF_4(Carbon tetrafluoride)', 

665 'positions': [[0.0, 0.0, 0.0], 

666 [0.767436, 0.767436, 0.767436], 

667 [-0.767436, -0.767436, 0.767436], 

668 [-0.767436, 0.767436, -0.767436], 

669 [0.767436, -0.767436, -0.767436]], 

670 'symbols': 'CFFFF', 

671 'thermal correction': 3.0717}, 

672 'CH2NHCH2': {'CAS No.': 151564, 

673 'ZPE': 43.3728, 

674 'charges': None, 

675 'database': 'G2-2', 

676 'description': 'Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.', 

677 'enthalpy': 30.2, 

678 'magmoms': None, 

679 'name': 'C_2H_4NH (aziridine)', 

680 'positions': [[-0.03845, -0.397326, 0.739421], 

681 [-0.03845, 0.875189, 0.0], 

682 [-0.03845, -0.397326, -0.739421], 

683 [0.903052, 1.268239, 0.0], 

684 [-0.955661, -0.604926, 1.280047], 

685 [-0.955661, -0.604926, -1.280047], 

686 [0.869409, -0.708399, 1.249033], 

687 [0.869409, -0.708399, -1.249033]], 

688 'symbols': 'CNCHHHHH', 

689 'thermal correction': 2.6399}, 

690 'CH2OCH2': {'CAS No.': 75218, 

691 'ZPE': 35.4204, 

692 'charges': None, 

693 'database': 'G2-2', 

694 'description': 'Oxirane (cyclic CH2-O-CH2 ring), C2v symm.', 

695 'enthalpy': -12.6, 

696 'magmoms': None, 

697 'name': 'C_2H_4O (Oxirane)', 

698 'positions': [[0.0, 0.73158, -0.375674], 

699 [0.0, 0.0, 0.86095], 

700 [0.0, -0.73158, -0.375674], 

701 [0.919568, 1.268821, -0.594878], 

702 [-0.919568, 1.268821, -0.594878], 

703 [-0.919568, -1.268821, -0.594878], 

704 [0.919568, -1.268821, -0.594878]], 

705 'symbols': 'COCHHHH', 

706 'thermal correction': 2.5816}, 

707 'CH2SCH2': {'CAS No.': 420122, 

708 'ZPE': 33.9483, 

709 'charges': None, 

710 'database': 'G2-2', 

711 'description': 'Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.', 

712 'enthalpy': 19.6, 

713 'magmoms': None, 

714 'name': 'C_2H_4S (Thiirane)', 

715 'positions': [[0.0, -0.739719, -0.792334], 

716 [0.0, 0.0, 0.863474], 

717 [0.0, 0.739719, -0.792334], 

718 [-0.91394, -1.250142, -1.076894], 

719 [0.91394, -1.250142, -1.076894], 

720 [0.91394, 1.250142, -1.076894], 

721 [-0.91394, 1.250142, -1.076894]], 

722 'symbols': 'CSCHHHH', 

723 'thermal correction': 2.729}, 

724 'CH3CH2Cl': {'CAS No.': 75003, 

725 'ZPE': 41.0686, 

726 'charges': None, 

727 'database': 'G2-2', 

728 'description': 'Ethyl chloride (CH3-CH2-Cl), Cs symm.', 

729 'enthalpy': -26.8, 

730 'magmoms': None, 

731 'name': 'C_2H_5Cl (ethyl chloride)', 

732 'positions': [[0.0, 0.807636, 0.0], 

733 [1.505827, 0.647832, 0.0], 

734 [-0.823553, -0.77997, 0.0], 

735 [-0.344979, 1.341649, 0.885248], 

736 [-0.344979, 1.341649, -0.885248], 

737 [1.976903, 1.634877, 0.0], 

738 [1.839246, 0.10425, 0.885398], 

739 [1.839246, 0.10425, -0.885398]], 

740 'symbols': 'CCClHHHHH', 

741 'thermal correction': 3.1488}, 

742 'CH3CH2NH2': {'CAS No.': 75047, 

743 'ZPE': 57.242, 

744 'charges': None, 

745 'database': 'G2-2', 

746 'description': 'Trans-Ethylamine (CH3-CH2-NH2), Cs symm.', 

747 'enthalpy': -11.3, 

748 'magmoms': None, 

749 'name': 'CH_3CH_2NH_2 (trans ethylamine)', 

750 'positions': [[1.210014, -0.353598, 0.0], 

751 [0.0, 0.575951, 0.0], 

752 [-1.305351, -0.087478, 0.0], 

753 [2.14931, 0.208498, 0.0], 

754 [1.201796, -0.99776, 0.884909], 

755 [1.201796, -0.99776, -0.884909], 

756 [0.034561, 1.230963, -0.876478], 

757 [0.034561, 1.230963, 0.876478], 

758 [-1.372326, -0.69834, 0.813132], 

759 [-1.372326, -0.69834, -0.813132]], 

760 'symbols': 'CCNHHHHHHH', 

761 'thermal correction': 3.3678}, 

762 'CH3CH2O': {'CAS No.': 2154509, 

763 'ZPE': 39.444, 

764 'charges': None, 

765 'database': 'G2-2', 

766 'description': "CH3CH2O radical, Cs symm, 2-A''.", 

767 'enthalpy': -3.7, 

768 'magmoms': [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0], 

769 'name': 'CH_3CH_2O (Ethoxy radical)', 

770 'positions': [[1.004757, -0.568263, 0.0], 

771 [0.0, 0.588691, 0.0], 

772 [-1.260062, 0.000729, 0.0], 

773 [0.146956, 1.204681, 0.896529], 

774 [0.146956, 1.204681, -0.896529], 

775 [2.019363, -0.1641, 0.0], 

776 [0.86934, -1.186832, 0.888071], 

777 [0.86934, -1.186832, -0.888071]], 

778 'symbols': 'CCOHHHHH', 

779 'thermal correction': 3.0158}, 

780 'CH3CH2OCH3': {'CAS No.': 540670, 

781 'ZPE': 66.6936, 

782 'charges': None, 

783 'database': 'G2-2', 

784 'description': 'Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.', 

785 'enthalpy': -51.7, 

786 'magmoms': None, 

787 'name': 'C_2H_5OCH_3 (Methoxyethane)', 

788 'positions': [[0.006429, -0.712741, 0.0], 

789 [0.0, 0.705845, 0.0], 

790 [1.324518, -1.226029, 0.0], 

791 [-1.442169, 1.160325, 0.0], 

792 [0.530962, 1.086484, 0.886881], 

793 [0.530962, 1.086484, -0.886881], 

794 [1.241648, -2.313325, 0.0], 

795 [1.881329, -0.905925, -0.89171], 

796 [1.881329, -0.905925, 0.89171], 

797 [-1.954863, 0.780605, -0.885855], 

798 [-1.954863, 0.780605, 0.885855], 

799 [-1.502025, 2.252083, 0.0]], 

800 'symbols': 'OCCCHHHHHHHH', 

801 'thermal correction': 4.1058}, 

802 'CH3CH2OH': {'CAS No.': 64175, 

803 'ZPE': 49.3072, 

804 'charges': None, 

805 'database': 'G2-2', 

806 'description': 'Ethanol (trans, CH3CH2OH), Cs symm.', 

807 'enthalpy': -56.2, 

808 'magmoms': None, 

809 'name': 'CH_3CH_2OH (ethanol)', 

810 'positions': [[1.168181, -0.400382, 0.0], 

811 [0.0, 0.559462, 0.0], 

812 [-1.190083, -0.227669, 0.0], 

813 [-1.946623, 0.381525, 0.0], 

814 [0.042557, 1.207508, 0.886933], 

815 [0.042557, 1.207508, -0.886933], 

816 [2.115891, 0.1448, 0.0], 

817 [1.128599, -1.037234, 0.885881], 

818 [1.128599, -1.037234, -0.885881]], 

819 'symbols': 'CCOHHHHHH', 

820 'thermal correction': 3.3252}, 

821 'CH3CH2SH': {'CAS No.': 75081, 

822 'ZPE': 46.1583, 

823 'charges': None, 

824 'database': 'G2-2', 

825 'description': 'ThioEthanol (CH3-CH2-SH), Cs symm.', 

826 'enthalpy': -11.1, 

827 'magmoms': None, 

828 'name': 'C_2H_5SH (ethanethiol)', 

829 'positions': [[1.514343, 0.679412, 0.0], 

830 [0.0, 0.826412, 0.0], 

831 [-0.756068, -0.831284, 0.0], 

832 [-2.035346, -0.427738, 0.0], 

833 [-0.32497, 1.376482, 0.885793], 

834 [-0.32497, 1.376482, -0.885793], 

835 [1.986503, 1.665082, 0.0], 

836 [1.854904, 0.137645, 0.885494], 

837 [1.854904, 0.137645, -0.885494]], 

838 'symbols': 'CCSHHHHHH', 

839 'thermal correction': 3.59}, 

840 'CH3CHO': {'CAS No.': 75070, 

841 'ZPE': 34.2288, 

842 'charges': None, 

843 'database': 'G2-2', 

844 'description': 'Acetaldehyde (CH3CHO), Cs symm.', 

845 'enthalpy': -39.7, 

846 'magmoms': None, 

847 'name': 'CH_3CHO (acetaldehyde)', 

848 'positions': [[1.218055, 0.36124, 0.0], 

849 [0.0, 0.464133, 0.0], 

850 [-0.477241, 1.465295, 0.0], 

851 [-0.948102, -0.700138, 0.0], 

852 [-0.385946, -1.634236, 0.0], 

853 [-1.596321, -0.652475, 0.880946], 

854 [-1.596321, -0.652475, -0.880946]], 

855 'symbols': 'OCHCHHH', 

856 'thermal correction': 3.0428}, 

857 'CH3CN': {'CAS No.': 75058, 

858 'ZPE': 28.0001, 

859 'charges': None, 

860 'database': 'G2-2', 

861 'description': 'Acetonitrile (CH3-CN), C3v symm.', 

862 'enthalpy': 18.0, 

863 'magmoms': None, 

864 'name': 'CH_3CN (methyl cyanide)', 

865 'positions': [[0.0, 0.0, -1.18693], 

866 [0.0, 0.0, 0.273874], 

867 [0.0, 0.0, 1.452206], 

868 [0.0, 1.024986, -1.56237], 

869 [0.887664, -0.512493, -1.56237], 

870 [-0.887664, -0.512493, -1.56237]], 

871 'symbols': 'CCNHHH', 

872 'thermal correction': 2.8552}, 

873 'CH3CO': {'CAS No.': 3170692, 

874 'ZPE': 26.607, 

875 'charges': None, 

876 'database': 'G2-2', 

877 'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.", 

878 'enthalpy': -2.4, 

879 'magmoms': [0.1, 0.6, 0.0, 0.0, 0.0, 0.3], 

880 'name': 'CH_3CO (2A)', 

881 'positions': [[-0.978291, -0.647814, 0.0], 

882 [0.0, 0.506283, 0.0], 

883 [-0.455551, -1.607837, 0.0], 

884 [-1.617626, -0.563271, 0.881061], 

885 [-1.617626, -0.563271, -0.881061], 

886 [1.195069, 0.447945, 0.0]], 

887 'symbols': 'CCHHHO', 

888 'thermal correction': 3.0842}, 

889 'CH3COCH3': {'CAS No.': 67641, 

890 'ZPE': 51.5587, 

891 'charges': None, 

892 'database': 'G2-2', 

893 'description': 'Acetone (CH3-CO-CH3), C2v symm.', 

894 'enthalpy': -51.9, 

895 'magmoms': None, 

896 'name': 'CH_3COCH_3 (acetone)', 

897 'positions': [[0.0, 0.0, 1.405591], 

898 [0.0, 0.0, 0.17906], 

899 [0.0, 1.28549, -0.616342], 

900 [0.0, -1.28549, -0.616342], 

901 [0.0, 2.134917, 0.066535], 

902 [0.0, -2.134917, 0.066535], 

903 [-0.881086, 1.331548, -1.264013], 

904 [0.881086, 1.331548, -1.264013], 

905 [0.881086, -1.331548, -1.264013], 

906 [-0.881086, -1.331548, -1.264013]], 

907 'symbols': 'OCCCHHHHHH', 

908 'thermal correction': 3.9878}, 

909 'CH3COCl': {'CAS No.': 75365, 

910 'ZPE': 29.1855, 

911 'charges': None, 

912 'database': 'G2-2', 

913 'description': 'Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.', 

914 'enthalpy': -58.0, 

915 'magmoms': None, 

916 'name': 'CH_3COCl (acetyl chloride)', 

917 'positions': [[0.0, 0.523878, 0.0], 

918 [1.486075, 0.716377, 0.0], 

919 [-0.452286, -1.217999, 0.0], 

920 [-0.845539, 1.37494, 0.0], 

921 [1.701027, 1.784793, 0.0], 

922 [1.917847, 0.240067, 0.882679], 

923 [1.917847, 0.240067, -0.882679]], 

924 'symbols': 'CCClOHHH', 

925 'thermal correction': 3.5235}, 

926 'CH3COF': {'CAS No.': 557993, 

927 'ZPE': 30.2742, 

928 'charges': None, 

929 'database': 'G2-2', 

930 'description': 'Acetyl fluoride (CH3COF), HCCO cis, Cs symm.', 

931 'enthalpy': -105.7, 

932 'magmoms': None, 

933 'name': 'CH_3COF (acetyl fluoride)', 

934 'positions': [[0.0, 0.186396, 0.0], 

935 [0.126651, 1.377199, 0.0], 

936 [-1.24395, -0.382745, 0.0], 

937 [1.049454, -0.876224, 0.0], 

938 [2.035883, -0.417099, 0.0], 

939 [0.924869, -1.508407, 0.881549], 

940 [0.924869, -1.508407, -0.881549]], 

941 'symbols': 'COFCHHH', 

942 'thermal correction': 3.3126}, 

943 'CH3CONH2': {'CAS No.': 60355, 

944 'ZPE': 45.2566, 

945 'charges': None, 

946 'database': 'G2-2', 

947 'description': 'Acetamide (CH3CONH2), C1 symm.', 

948 'enthalpy': -57.0, 

949 'magmoms': None, 

950 'name': 'CH_3CONH_2 (acetamide)', 

951 'positions': [[0.424546, 1.327024, 0.008034], 

952 [0.077158, 0.149789, -0.004249], 

953 [0.985518, -0.878537, -0.04891], 

954 [-1.371475, -0.288665, -0.000144], 

955 [0.707952, -1.824249, 0.169942], 

956 [-1.997229, 0.584922, -0.175477], 

957 [-1.560842, -1.03927, -0.771686], 

958 [-1.632113, -0.723007, 0.969814], 

959 [1.953133, -0.631574, 0.111866]], 

960 'symbols': 'OCNCHHHHH', 

961 'thermal correction': 3.9313}, 

962 'CH3COOH': {'CAS No.': 64197, 

963 'ZPE': 38.167, 

964 'charges': None, 

965 'database': 'G2-2', 

966 'description': 'Acetic Acid (CH3COOH), Single bonds trans, Cs symm.', 

967 'enthalpy': -103.4, 

968 'magmoms': None, 

969 'name': 'CH_3COOH (acetic acid)', 

970 'positions': [[0.0, 0.15456, 0.0], 

971 [0.166384, 1.360084, 0.0], 

972 [-1.236449, -0.415036, 0.0], 

973 [-1.867646, 0.333582, 0.0], 

974 [1.073776, -0.892748, 0.0], 

975 [2.048189, -0.408135, 0.0], 

976 [0.968661, -1.528353, 0.881747], 

977 [0.968661, -1.528353, -0.881747]], 

978 'symbols': 'COOHCHHH', 

979 'thermal correction': 3.477}, 

980 'CH3NO2': {'CAS No.': 75525, 

981 'ZPE': 30.7568, 

982 'charges': None, 

983 'database': 'G2-2', 

984 'description': 'Nitromethane (CH3-NO2), Cs symm.', 

985 'enthalpy': -17.8, 

986 'magmoms': None, 

987 'name': 'CH_3NO_2 (nitromethane)', 

988 'positions': [[-0.114282, -1.314565, 0.0], 

989 [0.0, 0.16648, 0.0], 

990 [0.899565, -1.715256, 0.0], 

991 [-0.640921, -1.607212, 0.904956], 

992 [-0.640921, -1.607212, -0.904956], 

993 [0.066748, 0.728232, -1.103775], 

994 [0.066748, 0.728232, 1.103775]], 

995 'symbols': 'CNHHHOO', 

996 'thermal correction': 2.7887}, 

997 'CH3O': {'CAS No.': 2143682, 

998 'ZPE': 22.4215, 

999 'charges': None, 

1000 'database': 'G2-2', 

1001 'description': "CH3O radical, Cs symm, 2-A'.", 

1002 'enthalpy': 4.1, 

1003 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0], 

1004 'name': 'CH_3O CS (2A)(Methoxy radical)', 

1005 'positions': [[-0.008618, -0.586475, 0.0], 

1006 [-0.008618, 0.799541, 0.0], 

1007 [1.055363, -0.868756, 0.0], 

1008 [-0.467358, -1.004363, 0.903279], 

1009 [-0.467358, -1.004363, -0.903279]], 

1010 'symbols': 'COHHH', 

1011 'thermal correction': 2.4969}, 

1012 'CH3OCH3': {'CAS No.': 115106, 

1013 'ZPE': 49.1911, 

1014 'charges': None, 

1015 'database': 'G2-2', 

1016 'description': 'DimethylEther (CH3-O-CH3), C2v symm.', 

1017 'enthalpy': -44.0, 

1018 'magmoms': None, 

1019 'name': 'CH_3OCH_3 (dimethylether)', 

1020 'positions': [[0.0, 1.165725, -0.19995], 

1021 [0.0, 0.0, 0.60011], 

1022 [0.0, -1.165725, -0.19995], 

1023 [0.0, 2.017769, 0.480203], 

1024 [0.891784, 1.21432, -0.840474], 

1025 [-0.891784, 1.21432, -0.840474], 

1026 [0.0, -2.017769, 0.480203], 

1027 [-0.891784, -1.21432, -0.840474], 

1028 [0.891784, -1.21432, -0.840474]], 

1029 'symbols': 'COCHHHHHH', 

1030 'thermal correction': 3.3139}, 

1031 'CH3ONO': {'CAS No.': 624919, 

1032 'ZPE': 29.9523, 

1033 'charges': None, 

1034 'database': 'G2-2', 

1035 'description': 'Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.', 

1036 'enthalpy': -15.9, 

1037 'magmoms': None, 

1038 'name': 'CH_3ONO (Methyl nitrite)', 

1039 'positions': [[-1.316208, 0.309247, 0.0], 

1040 [0.0, 0.896852, 0.0], 

1041 [-1.985538, 1.166013, 0.0], 

1042 [-1.464336, -0.304637, 0.890672], 

1043 [-1.464336, -0.304637, -0.890672], 

1044 [1.045334, -0.022815, 0.0], 

1045 [0.686764, -1.178416, 0.0]], 

1046 'symbols': 'COHHHNO', 

1047 'thermal correction': 3.3641}, 

1048 'CH3S': {'CAS No.': 7175759, 

1049 'ZPE': 21.9415, 

1050 'charges': None, 

1051 'database': 'G2-2', 

1052 'description': "CH3S radical, Cs symm, 2-A'.", 

1053 'enthalpy': 29.8, 

1054 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0], 

1055 'name': 'CH_3S (2A)(thiomethoxy)', 

1056 'positions': [[-0.003856, 1.106222, 0.0], 

1057 [-0.003856, -0.692579, 0.0], 

1058 [1.043269, 1.427057, 0.0], 

1059 [-0.479217, 1.508437, 0.895197], 

1060 [-0.479217, 1.508437, -0.895197]], 

1061 'symbols': 'CSHHH', 

1062 'thermal correction': 2.6054}, 

1063 'CH3SCH3': {'CAS No.': 75183, 

1064 'ZPE': 46.676, 

1065 'charges': None, 

1066 'database': 'G2-2', 

1067 'description': 'Dimethyl ThioEther (CH3-S-CH3), C2v symm.', 

1068 'enthalpy': -8.9, 

1069 'magmoms': None, 

1070 'name': 'CH_3SCH_3 (dimethyl sulfide)', 

1071 'positions': [[0.0, 1.366668, -0.513713], 

1072 [0.0, 0.0, 0.664273], 

1073 [0.0, -1.366668, -0.513713], 

1074 [0.0, 2.296687, 0.057284], 

1075 [0.891644, 1.34568, -1.144596], 

1076 [-0.891644, 1.34568, -1.144596], 

1077 [0.0, -2.296687, 0.057284], 

1078 [-0.891644, -1.34568, -1.144596], 

1079 [0.891644, -1.34568, -1.144596]], 

1080 'symbols': 'CSCHHHHHH', 

1081 'thermal correction': 3.6929}, 

1082 'CH3SiH3': {'CAS No.': 992949, 

1083 'ZPE': 37.6606, 

1084 'charges': None, 

1085 'database': 'G2-2', 

1086 'description': 'Methylsilane (CH3-SiH3), C3v symm.', 

1087 'enthalpy': -7.0, 

1088 'magmoms': None, 

1089 'name': 'CH_3SiH_3 (methyl silane)', 

1090 'positions': [[0.0, 0.0, -1.244466], 

1091 [0.0, 0.0, 0.635703], 

1092 [0.0, -1.019762, -1.636363], 

1093 [-0.88314, 0.509881, -1.636363], 

1094 [0.88314, 0.509881, -1.636363], 

1095 [0.0, 1.391234, 1.158682], 

1096 [-1.204844, -0.695617, 1.158682], 

1097 [1.204844, -0.695617, 1.158682]], 

1098 'symbols': 'CSiHHHHHH', 

1099 'thermal correction': 3.2486}, 

1100 'COF2': {'CAS No.': 353504, 

1101 'ZPE': 8.8215, 

1102 'charges': None, 

1103 'database': 'G2-2', 

1104 'description': 'COF2, C2v symm.', 

1105 'enthalpy': -149.1, 

1106 'magmoms': None, 

1107 'name': 'COF_2 (Carbonic difluoride)', 

1108 'positions': [[0.0, 0.0, 1.330715], 

1109 [0.0, 0.0, 0.144358], 

1110 [0.0, 1.06949, -0.639548], 

1111 [0.0, -1.06949, -0.639548]], 

1112 'symbols': 'OCFF', 

1113 'thermal correction': 2.6619}, 

1114 'CS2': {'CAS No.': 75150, 

1115 'ZPE': 4.338, 

1116 'charges': None, 

1117 'database': 'G2-2', 

1118 'description': 'CS2, Linear, D*h symm.', 

1119 'enthalpy': 28.0, 

1120 'magmoms': None, 

1121 'name': 'CS_2', 

1122 'positions': [[0.0, 0.0, 1.561117], 

1123 [0.0, 0.0, 0.0], 

1124 [0.0, 0.0, -1.561117]], 

1125 'symbols': 'SCS', 

1126 'thermal correction': 2.5326}, 

1127 'Cl': {'CAS No.': 22537151, 

1128 'charges': None, 

1129 'database': 'G2-1', 

1130 'description': 'Cl atom', 

1131 'enthalpy': 28.59, 

1132 'ionization energy': 12.97, 

1133 'magmoms': [1.0], 

1134 'name': 'Chlorine', 

1135 'positions': [[0.0, 0.0, 0.0]], 

1136 'symbols': 'Cl', 

1137 'thermal correction': 1.1}, 

1138 'ClF3': {'CAS No.': 7790912, 

1139 'ZPE': 4.2922, 

1140 'charges': None, 

1141 'database': 'G2-2', 

1142 'description': 'ClF3, C2v symm.', 

1143 'enthalpy': -38.0, 

1144 'magmoms': None, 

1145 'name': 'ClF_3', 

1146 'positions': [[0.0, 0.0, 0.376796], 

1147 [0.0, 0.0, -1.258346], 

1148 [0.0, 1.714544, 0.27331], 

1149 [0.0, -1.714544, 0.27331]], 

1150 'symbols': 'ClFFF', 

1151 'thermal correction': 3.3289}, 

1152 'ClNO': {'CAS No.': 2696926, 

1153 'ZPE': 4.0619, 

1154 'charges': None, 

1155 'database': 'G2-2', 

1156 'description': 'ClNO, Cs symm.', 

1157 'enthalpy': 12.4, 

1158 'magmoms': None, 

1159 'name': 'ClNO', 

1160 'positions': [[-0.537724, -0.961291, 0.0], 

1161 [0.0, 0.997037, 0.0], 

1162 [1.142664, 1.170335, 0.0]], 

1163 'symbols': 'ClNO', 

1164 'thermal correction': 2.7039}, 

1165 'F': {'CAS No.': 14762948, 

1166 'charges': None, 

1167 'database': 'G2-1', 

1168 'description': 'F atom', 

1169 'enthalpy': 18.47, 

1170 'ionization energy': 17.42, 

1171 'magmoms': [1.0], 

1172 'name': 'Fluorine', 

1173 'positions': [[0.0, 0.0, 0.0]], 

1174 'symbols': 'F', 

1175 'thermal correction': 1.05}, 

1176 'F2O': {'CAS No.': 7783417, 

1177 'ZPE': 3.4362, 

1178 'charges': None, 

1179 'database': 'G2-2', 

1180 'description': 'F2O, C2v symm.', 

1181 'enthalpy': 5.9, 

1182 'magmoms': None, 

1183 'name': 'F_2O', 

1184 'positions': [[0.0, 1.110576, -0.273729], 

1185 [0.0, 0.0, 0.61589], 

1186 [0.0, -1.110576, -0.273729]], 

1187 'symbols': 'FOF', 

1188 'thermal correction': 2.5747}, 

1189 'H': {'CAS No.': 12385136, 

1190 'charges': None, 

1191 'database': 'G2-1', 

1192 'description': 'H atom', 

1193 'enthalpy': 51.63, 

1194 'ionization energy': 13.6, 

1195 'magmoms': [1.0], 

1196 'name': 'Hydrogen', 

1197 'positions': [[0.0, 0.0, 0.0]], 

1198 'symbols': 'H', 

1199 'thermal correction': 1.01}, 

1200 'H2': {'CAS No.': 1333740, 

1201 'ZPE': 6.2908, 

1202 'charges': None, 

1203 'database': 'G2-2', 

1204 'description': 'H2. D*h symm.', 

1205 'enthalpy': 0.0, 

1206 'ionization energy': 15.43, 

1207 'magmoms': None, 

1208 'name': 'H_2', 

1209 'positions': [[0.0, 0.0, 0.368583], [0.0, 0.0, -0.368583]], 

1210 'symbols': 'HH', 

1211 'thermal correction': 2.0739}, 

1212 'H2CCHCN': {'CAS No.': 107131, 

1213 'ZPE': 31.4081, 

1214 'charges': None, 

1215 'database': 'G2-2', 

1216 'description': 'CyanoEthylene (H2C=CHCN), Cs symm.', 

1217 'enthalpy': 43.2, 

1218 'magmoms': None, 

1219 'name': 'CH_2:CHCN (acrylonitrile)', 

1220 'positions': [[-0.161594, -1.638625, 0.0], 

1221 [0.584957, -0.524961, 0.0], 

1222 [0.0, 0.782253, 0.0], 

1223 [-1.245203, -1.598169, 0.0], 

1224 [0.305973, -2.616405, 0.0], 

1225 [1.669863, -0.572107, 0.0], 

1226 [-0.467259, 1.867811, 0.0]], 

1227 'symbols': 'CCCHHHN', 

1228 'thermal correction': 3.2034}, 

1229 'H2CCHCl': {'CAS No.': 75014, 

1230 'ZPE': 26.3554, 

1231 'charges': None, 

1232 'database': 'G2-2', 

1233 'description': 'Vinyl chloride, H2C=CHCl, Cs symm.', 

1234 'enthalpy': 8.9, 

1235 'magmoms': None, 

1236 'name': 'CH_2:CHCl (Chloroethene)', 

1237 'positions': [[0.0, 0.756016, 0.0], 

1238 [1.303223, 1.028507, 0.0], 

1239 [-0.631555, -0.85498, 0.0], 

1240 [-0.771098, 1.516963, 0.0], 

1241 [2.056095, 0.249427, 0.0], 

1242 [1.632096, 2.061125, 0.0]], 

1243 'symbols': 'CCClHHH', 

1244 'thermal correction': 2.8269}, 

1245 'H2CCHF': {'CAS No.': 75025, 

1246 'ZPE': 27.2785, 

1247 'charges': None, 

1248 'database': 'G2-2', 

1249 'description': 'Vinyl fluoride (H2C=CHF), Cs symm.', 

1250 'enthalpy': -33.2, 

1251 'magmoms': None, 

1252 'name': 'CH_2:CHF (Ethene, fluoro-)', 

1253 'positions': [[0.0, 0.437714, 0.0], 

1254 [1.191923, -0.145087, 0.0], 

1255 [-1.148929, -0.278332, 0.0], 

1256 [-0.186445, 1.505778, 0.0], 

1257 [1.291348, -1.222833, 0.0], 

1258 [2.083924, 0.466279, 0.0]], 

1259 'symbols': 'CCFHHH', 

1260 'thermal correction': 2.7039}, 

1261 'H2CCO': {'CAS No.': 463514, 

1262 'ZPE': 19.5984, 

1263 'charges': None, 

1264 'database': 'G2-2', 

1265 'description': 'Ketene (H2C=C=O), C2v symm.', 

1266 'enthalpy': -11.4, 

1267 'magmoms': None, 

1268 'name': 'CH_2CO (ketene)', 

1269 'positions': [[0.0, 0.0, -1.21934], 

1270 [0.0, 0.0, 0.09892], 

1271 [0.0, 0.938847, -1.753224], 

1272 [0.0, -0.938847, -1.753224], 

1273 [0.0, 0.0, 1.27862]], 

1274 'symbols': 'CCHHO', 

1275 'thermal correction': 2.8075}, 

1276 'H2CCl2': {'CAS No.': 75092, 

1277 'ZPE': 18.093, 

1278 'charges': None, 

1279 'database': 'G2-2', 

1280 'description': 'Dichloromethane (H2CCl2), C2v symm.', 

1281 'enthalpy': -22.8, 

1282 'magmoms': None, 

1283 'name': 'CH_2Cl_2 (Methylene chloride)', 

1284 'positions': [[0.0, 0.0, 0.759945], 

1285 [0.0, 1.4742, -0.215115], 

1286 [0.0, -1.4742, -0.215115], 

1287 [-0.894585, 0.0, 1.377127], 

1288 [0.894585, 0.0, 1.377127]], 

1289 'symbols': 'CClClHH', 

1290 'thermal correction': 2.8527}, 

1291 'H2CF2': {'CAS No.': 75105, 

1292 'ZPE': 20.2767, 

1293 'charges': None, 

1294 'database': 'G2-2', 

1295 'description': 'Difluoromethane (H2CF2), C2v symm.', 

1296 'enthalpy': -107.7, 

1297 'magmoms': None, 

1298 'name': 'CH_2F_2 (Methane, difluoro-)', 

1299 'positions': [[0.0, 0.0, 0.502903], 

1300 [0.0, 1.109716, -0.290601], 

1301 [0.0, -1.109716, -0.290601], 

1302 [-0.908369, 0.0, 1.106699], 

1303 [0.908369, 0.0, 1.106699]], 

1304 'symbols': 'CFFHH', 

1305 'thermal correction': 2.5552}, 

1306 'H2COH': {'CAS No.': 2597435, 

1307 'ZPE': 23.1294, 

1308 'charges': None, 

1309 'database': 'G2-2', 

1310 'description': 'H2COH radical, C1 symm.', 

1311 'enthalpy': -4.1, 

1312 'magmoms': [0.7, 0.3, 0.0, 0.0, 0.0], 

1313 'name': 'H_2COH (2A)(Hydroxymethyl radical)', 

1314 'positions': [[0.687448, 0.029626, -0.082014], 

1315 [-0.672094, -0.125648, 0.030405], 

1316 [-1.09185, 0.740282, -0.095167], 

1317 [1.122783, 0.975263, 0.225993], 

1318 [1.221131, -0.888116, 0.118015]], 

1319 'symbols': 'COHHH', 

1320 'thermal correction': 2.6726}, 

1321 'H3CNH2': {'CAS No.': 74895, 

1322 'ZPE': 39.5595, 

1323 'charges': None, 

1324 'database': 'G2-2', 

1325 'description': 'Methylamine (H3C-NH2), Cs symm.', 

1326 'enthalpy': -5.5, 

1327 'magmoms': None, 

1328 'name': 'CH_3NH_2 (methylamine)', 

1329 'positions': [[0.051736, 0.704422, 0.0], 

1330 [0.051736, -0.759616, 0.0], 

1331 [-0.941735, 1.176192, 0.0], 

1332 [-0.458181, -1.099433, 0.81237], 

1333 [-0.458181, -1.099433, -0.81237], 

1334 [0.592763, 1.056727, 0.88067], 

1335 [0.592763, 1.056727, -0.88067]], 

1336 'symbols': 'CNHHHHH', 

1337 'thermal correction': 2.7428}, 

1338 'HCCl3': {'CAS No.': 67663, 

1339 'ZPE': 12.1975, 

1340 'charges': None, 

1341 'database': 'G2-2', 

1342 'description': 'Chloroform (HCCl3), C3v symm.', 

1343 'enthalpy': -24.7, 

1344 'magmoms': None, 

1345 'name': 'CHCl_3', 

1346 'positions': [[0.0, 0.0, 0.451679], 

1347 [0.0, 0.0, 1.537586], 

1348 [0.0, 1.681723, -0.083287], 

1349 [1.456415, -0.840862, -0.083287], 

1350 [-1.456415, -0.840862, -0.083287]], 

1351 'symbols': 'CHClClCl', 

1352 'thermal correction': 3.4262}, 

1353 'HCF3': {'CAS No.': 75467, 

1354 'ZPE': 15.7072, 

1355 'charges': None, 

1356 'database': 'G2-2', 

1357 'description': 'Trifluoromethane (HCF3), C3v symm.', 

1358 'enthalpy': -166.6, 

1359 'magmoms': None, 

1360 'name': 'CHF_3 (Methane, trifluoro-)', 

1361 'positions': [[0.0, 0.0, 0.341023], 

1362 [0.0, 0.0, 1.429485], 

1363 [0.0, 1.2582, -0.128727], 

1364 [1.089633, -0.6291, -0.128727], 

1365 [-1.089633, -0.6291, -0.128727]], 

1366 'symbols': 'CHFFF', 

1367 'thermal correction': 2.7717}, 

1368 'HCOOCH3': {'CAS No.': 107313, 

1369 'ZPE': 38.3026, 

1370 'charges': None, 

1371 'database': 'G2-2', 

1372 'description': 'Methyl formate (HCOOCH3), Cs symm.', 

1373 'enthalpy': -85.0, 

1374 'magmoms': None, 

1375 'name': 'HCOOCH_3 (methyl formate)', 

1376 'positions': [[-0.931209, -0.083866, 0.0], 

1377 [-0.711019, -1.278209, 0.0], 

1378 [0.0, 0.886841, 0.0], 

1379 [-1.92836, 0.374598, 0.0], 

1380 [1.356899, 0.397287, 0.0], 

1381 [1.980134, 1.288164, 0.0], 

1382 [1.541121, -0.206172, 0.889397], 

1383 [1.541121, -0.206172, -0.889397]], 

1384 'symbols': 'COOHCHHH', 

1385 'thermal correction': 3.4726}, 

1386 'HCOOH': {'CAS No.': 64186, 

1387 'ZPE': 20.9525, 

1388 'charges': None, 

1389 'database': 'G2-2', 

1390 'description': 'Formic Acid (HCOOH), HOCO cis, Cs symm.', 

1391 'enthalpy': -90.5, 

1392 'magmoms': None, 

1393 'name': 'HCOOH (formic acid)', 

1394 'positions': [[-1.040945, -0.436432, 0.0], 

1395 [0.0, 0.423949, 0.0], 

1396 [1.169372, 0.103741, 0.0], 

1397 [-0.64957, -1.335134, 0.0], 

1398 [-0.377847, 1.452967, 0.0]], 

1399 'symbols': 'OCOHH', 

1400 'thermal correction': 2.5853}, 

1401 'N': {'CAS No.': 17778880, 

1402 'charges': None, 

1403 'database': 'G2-1', 

1404 'description': 'N atom', 

1405 'enthalpy': 112.53, 

1406 'ionization energy': 14.53, 

1407 'magmoms': [3.0], 

1408 'name': 'Nitrogen', 

1409 'positions': [[0.0, 0.0, 0.0]], 

1410 'symbols': 'N', 

1411 'thermal correction': 1.04}, 

1412 'N2O': {'CAS No.': 10024972, 

1413 'ZPE': 6.9748, 

1414 'charges': None, 

1415 'database': 'G2-2', 

1416 'description': 'N2O, Cs symm.', 

1417 'enthalpy': 19.6, 

1418 'magmoms': None, 

1419 'name': 'N_2O', 

1420 'positions': [[0.0, 0.0, -1.231969], 

1421 [0.0, 0.0, -0.060851], 

1422 [0.0, 0.0, 1.131218]], 

1423 'symbols': 'NNO', 

1424 'thermal correction': 2.271}, 

1425 'NCCN': {'CAS No.': 460195, 

1426 'ZPE': 10.2315, 

1427 'charges': None, 

1428 'database': 'G2-2', 

1429 'description': 'Cyanogen (NCCN). D*h symm.', 

1430 'enthalpy': 73.3, 

1431 'magmoms': None, 

1432 'name': 'NCCN (cyanogen)', 

1433 'positions': [[0.0, 0.0, 1.875875], 

1434 [0.0, 0.0, 0.690573], 

1435 [0.0, 0.0, -0.690573], 

1436 [0.0, 0.0, -1.875875]], 

1437 'symbols': 'NCCN', 

1438 'thermal correction': 2.9336}, 

1439 'NF3': {'CAS No.': 7783542, 

1440 'ZPE': 6.4477, 

1441 'charges': None, 

1442 'database': 'G2-2', 

1443 'description': 'NF3, C3v symm.', 

1444 'enthalpy': -31.6, 

1445 'magmoms': None, 

1446 'name': 'NF_3', 

1447 'positions': [[0.0, 0.0, 0.489672], 

1448 [0.0, 1.238218, -0.126952], 

1449 [1.072328, -0.619109, -0.126952], 

1450 [-1.072328, -0.619109, -0.126952]], 

1451 'symbols': 'NFFF', 

1452 'thermal correction': 2.8301}, 

1453 'NO2': {'CAS No.': 10102440, 

1454 'ZPE': 5.4631, 

1455 'charges': None, 

1456 'database': 'G2-2', 

1457 'description': 'NO2 radical, C2v symm, 2-A1.', 

1458 'enthalpy': 7.9, 

1459 'magmoms': [1.0, 0.0, 0.0], 

1460 'name': 'NO_2', 

1461 'positions': [[0.0, 0.0, 0.332273], 

1462 [0.0, 1.118122, -0.14537], 

1463 [0.0, -1.118122, -0.14537]], 

1464 'symbols': 'NOO', 

1465 'thermal correction': 2.4366}, 

1466 'O': {'CAS No.': 17778802, 

1467 'charges': None, 

1468 'database': 'G2-1', 

1469 'description': 'O atom', 

1470 'enthalpy': 58.99, 

1471 'ionization energy': 13.62, 

1472 'magmoms': [2.0], 

1473 'name': 'Oxygen', 

1474 'positions': [[0.0, 0.0, 0.0]], 

1475 'symbols': 'O', 

1476 'thermal correction': 1.04}, 

1477 'O3': {'CAS No.': 10028156, 

1478 'ZPE': 4.6178, 

1479 'charges': None, 

1480 'database': 'G2-2', 

1481 'description': 'O3 (Ozone), C2v symm.', 

1482 'enthalpy': 34.1, 

1483 'magmoms': None, 

1484 'name': 'O_3', 

1485 'positions': [[0.0, 1.10381, -0.228542], 

1486 [0.0, 0.0, 0.457084], 

1487 [0.0, -1.10381, -0.228542]], 

1488 'symbols': 'OOO', 

1489 'thermal correction': 2.4479}, 

1490 'OCHCHO': {'CAS No.': 107222, 

1491 'ZPE': 22.8426, 

1492 'charges': None, 

1493 'database': 'G2-2', 

1494 'description': 'Glyoxal (O=CH-CH=O). Trans, C2h symm.', 

1495 'enthalpy': -50.7, 

1496 'magmoms': None, 

1497 'name': 'HCOCOH (Oxalaldehyde)', 

1498 'positions': [[0.0, 0.75643, 0.0], 

1499 [0.0, -0.75643, 0.0], 

1500 [1.04609, 1.389916, 0.0], 

1501 [-0.99994, 1.228191, 0.0], 

1502 [-1.04609, -1.389916, 0.0], 

1503 [0.99994, -1.228191, 0.0]], 

1504 'symbols': 'CCOHOH', 

1505 'thermal correction': 3.2518}, 

1506 'OCS': {'CAS No.': 463581, 

1507 'ZPE': 5.7706, 

1508 'charges': None, 

1509 'database': 'G2-2', 

1510 'description': 'O=C=S, Linear, C*v symm.', 

1511 'enthalpy': -33.1, 

1512 'magmoms': None, 

1513 'name': 'COS', 

1514 'positions': [[0.0, 0.0, -1.699243], 

1515 [0.0, 0.0, -0.520492], 

1516 [0.0, 0.0, 1.044806]], 

1517 'symbols': 'OCS', 

1518 'thermal correction': 2.3663}, 

1519 'P': {'CAS No.': 7723140, 

1520 'charges': None, 

1521 'database': 'G2-1', 

1522 'description': 'P atom', 

1523 'enthalpy': 75.42, 

1524 'ionization energy': 10.49, 

1525 'magmoms': [3.0], 

1526 'name': 'Phosphorus', 

1527 'positions': [[0.0, 0.0, 0.0]], 

1528 'symbols': 'P', 

1529 'thermal correction': 1.28}, 

1530 'PF3': {'CAS No.': 7783553, 

1531 'ZPE': 5.2981, 

1532 'charges': None, 

1533 'database': 'G2-2', 

1534 'description': 'PF3, C3v symm.', 

1535 'enthalpy': -229.1, 

1536 'magmoms': None, 

1537 'name': 'PF_3', 

1538 'positions': [[0.0, 0.0, 0.506767], 

1539 [0.0, 1.383861, -0.281537], 

1540 [1.198459, -0.691931, -0.281537], 

1541 [-1.198459, -0.691931, -0.281537]], 

1542 'symbols': 'PFFF', 

1543 'thermal correction': 3.1288}, 

1544 'S': {'CAS No.': 7704349, 

1545 'charges': None, 

1546 'database': 'G2-1', 

1547 'description': 'S atom', 

1548 'enthalpy': 65.66, 

1549 'ionization energy': 10.36, 

1550 'magmoms': [2.0], 

1551 'name': 'Sulfur', 

1552 'positions': [[0.0, 0.0, 0.0]], 

1553 'symbols': 'S', 

1554 'thermal correction': 1.05}, 

1555 'SH': {'CAS No.': 13940211, 

1556 'ZPE': 3.7625, 

1557 'charges': None, 

1558 'database': 'G2-2', 

1559 'description': 'SH radical, C*v symm.', 

1560 'enthalpy': 34.2, 

1561 'magmoms': [1.0, 0.0], 

1562 'name': 'HS', 

1563 'positions': [[0.0, 0.0, 0.079083], [0.0, 0.0, -1.26533]], 

1564 'symbols': 'SH', 

1565 'thermal correction': 2.0739}, 

1566 'Si': {'CAS No.': 7440213, 

1567 'charges': None, 

1568 'database': 'G2-1', 

1569 'description': 'Si atom', 

1570 'enthalpy': 106.6, 

1571 'ionization energy': 8.15, 

1572 'magmoms': [2.0], 

1573 'name': 'Silicon', 

1574 'positions': [[0.0, 0.0, 0.0]], 

1575 'symbols': 'Si', 

1576 'thermal correction': 0.76}, 

1577 'SiCl4': {'CAS No.': 10026047, 

1578 'ZPE': 4.4396, 

1579 'charges': None, 

1580 'database': 'G2-2', 

1581 'description': 'SiCl4, Td symm.', 

1582 'enthalpy': -158.4, 

1583 'magmoms': None, 

1584 'name': 'SiCl_4 (Silane, tetrachloro-)', 

1585 'positions': [[0.0, 0.0, 0.0], 

1586 [1.169349, 1.169349, 1.169349], 

1587 [-1.169349, -1.169349, 1.169349], 

1588 [1.169349, -1.169349, -1.169349], 

1589 [-1.169349, 1.169349, -1.169349]], 

1590 'symbols': 'SiClClClCl', 

1591 'thermal correction': 4.7182}, 

1592 'SiF4': {'CAS No.': 7783611, 

1593 'ZPE': 7.8771, 

1594 'charges': None, 

1595 'database': 'G2-2', 

1596 'description': 'SiF4, Td symm.', 

1597 'enthalpy': -386.0, 

1598 'magmoms': None, 

1599 'name': 'SiF_4', 

1600 'positions': [[0.0, 0.0, 0.0], 

1601 [0.912806, 0.912806, 0.912806], 

1602 [-0.912806, -0.912806, 0.912806], 

1603 [-0.912806, 0.912806, -0.912806], 

1604 [0.912806, -0.912806, -0.912806]], 

1605 'symbols': 'SiFFFF', 

1606 'thermal correction': 3.7054}, 

1607 'bicyclobutane': {'CAS No.': 157335, 

1608 'ZPE': 53.3527, 

1609 'charges': None, 

1610 'database': 'G2-2', 

1611 'description': 'Bicyclo[1.1.0]butane (C4H6), C2v symm.', 

1612 'enthalpy': 51.9, 

1613 'magmoms': None, 

1614 'name': 'C_4H_6 (bicyclobutane)', 

1615 'positions': [[0.0, 1.131343, 0.310424], 

1616 [0.0, -1.131343, 0.310424], 

1617 [0.747952, 0.0, -0.311812], 

1618 [-0.747952, 0.0, -0.311812], 

1619 [0.0, 1.237033, 1.397617], 

1620 [0.0, 2.077375, -0.227668], 

1621 [0.0, -1.237033, 1.397617], 

1622 [0.0, -2.077375, -0.227668], 

1623 [1.41441, 0.0, -1.161626], 

1624 [-1.41441, 0.0, -1.161626]], 

1625 'symbols': 'CCCCHHHHHH', 

1626 'thermal correction': 2.9637}, 

1627 'butadiene': {'CAS No.': 106990, 

1628 'ZPE': 52.6273, 

1629 'charges': None, 

1630 'database': 'G2-2', 

1631 'description': 'Trans-1,3-butadiene (C4H6), C2h symm.', 

1632 'enthalpy': 26.3, 

1633 'magmoms': None, 

1634 'name': 'CH_2CHCHCH_2 (butadiene)', 

1635 'positions': [[0.605711, 1.74655, 0.0], 

1636 [0.605711, 0.404083, 0.0], 

1637 [-0.605711, -0.404083, 0.0], 

1638 [-0.605711, -1.74655, 0.0], 

1639 [1.527617, 2.317443, 0.0], 

1640 [-0.321132, 2.313116, 0.0], 

1641 [1.553503, -0.13364, 0.0], 

1642 [-1.553503, 0.13364, 0.0], 

1643 [0.321132, -2.313116, 0.0], 

1644 [-1.527617, -2.317443, 0.0]], 

1645 'symbols': 'CCCCHHHHHH', 

1646 'thermal correction': 3.5341}, 

1647 'cyclobutane': {'CAS No.': 287230, 

1648 'ZPE': 68.3314, 

1649 'charges': None, 

1650 'database': 'G2-2', 

1651 'description': 'Cyclobutane (C4H8), D2d symm.', 

1652 'enthalpy': 6.8, 

1653 'magmoms': None, 

1654 'name': 'C_4H_8 (cyclobutane)', 

1655 'positions': [[0.0, 1.071142, 0.147626], 

1656 [0.0, -1.071142, 0.147626], 

1657 [-1.071142, 0.0, -0.147626], 

1658 [1.071142, 0.0, -0.147626], 

1659 [0.0, 1.986858, -0.450077], 

1660 [0.0, 1.342921, 1.20752], 

1661 [0.0, -1.986858, -0.450077], 

1662 [0.0, -1.342921, 1.20752], 

1663 [-1.986858, 0.0, 0.450077], 

1664 [-1.342921, 0.0, -1.20752], 

1665 [1.986858, 0.0, 0.450077], 

1666 [1.342921, 0.0, -1.20752]], 

1667 'symbols': 'CCCCHHHHHHHH', 

1668 'thermal correction': 3.231}, 

1669 'cyclobutene': {'CAS No.': 822355, 

1670 'ZPE': 53.4105, 

1671 'charges': None, 

1672 'database': 'G2-2', 

1673 'description': 'Cyclobutene (C4H6), C2v symm.', 

1674 'enthalpy': 37.4, 

1675 'magmoms': None, 

1676 'name': 'C_4H_6 (cyclobutene)', 

1677 'positions': [[0.0, -0.672762, 0.811217], 

1678 [0.0, 0.672762, 0.811217], 

1679 [0.0, -0.78198, -0.696648], 

1680 [0.0, 0.78198, -0.696648], 

1681 [0.0, -1.422393, 1.597763], 

1682 [0.0, 1.422393, 1.597763], 

1683 [-0.88931, -1.239242, -1.142591], 

1684 [0.88931, -1.239242, -1.142591], 

1685 [0.88931, 1.239242, -1.142591], 

1686 [-0.88931, 1.239242, -1.142591]], 

1687 'symbols': 'CCCCHHHHHH', 

1688 'thermal correction': 3.0108}, 

1689 'isobutane': {'CAS No.': 75285, 

1690 'ZPE': 81.105, 

1691 'charges': None, 

1692 'database': 'G2-2', 

1693 'description': 'Isobutane (C4H10), C3v symm.', 

1694 'enthalpy': -32.1, 

1695 'magmoms': None, 

1696 'name': 'C_4H_{10} (isobutane)', 

1697 'positions': [[0.0, 0.0, 0.376949], 

1698 [0.0, 0.0, 1.475269], 

1699 [0.0, 1.45029, -0.096234], 

1700 [0.0, 1.493997, -1.190847], 

1701 [-0.885482, 1.984695, 0.261297], 

1702 [0.885482, 1.984695, 0.261297], 

1703 [1.255988, -0.725145, -0.096234], 

1704 [1.293839, -0.746998, -1.190847], 

1705 [2.161537, -0.225498, 0.261297], 

1706 [1.276055, -1.759198, 0.261297], 

1707 [-1.255988, -0.725145, -0.096234], 

1708 [-1.293839, -0.746998, -1.190847], 

1709 [-1.276055, -1.759198, 0.261297], 

1710 [-2.161537, -0.225498, 0.261297]], 

1711 'symbols': 'CHCHHHCHHHCHHH', 

1712 'thermal correction': 4.2282}, 

1713 'isobutene': {'CAS No.': 115117, 

1714 'ZPE': 66.5693, 

1715 'charges': None, 

1716 'database': 'G2-2', 

1717 'description': 'Isobutene (C4H8), Single bonds trans, C2v symm.', 

1718 'enthalpy': -4.0, 

1719 'magmoms': None, 

1720 'name': 'C_4H_8 (1-Propene, 2-methyl-)', 

1721 'positions': [[0.0, 0.0, 1.458807], 

1722 [0.0, 0.0, 0.119588], 

1723 [0.0, 0.924302, 2.028409], 

1724 [0.0, -0.924302, 2.028409], 

1725 [0.0, 1.272683, -0.678803], 

1726 [0.0, 2.153042, -0.031588], 

1727 [0.880211, 1.323542, -1.329592], 

1728 [-0.880211, 1.323542, -1.329592], 

1729 [0.0, -1.272683, -0.678803], 

1730 [0.0, -2.153042, -0.031588], 

1731 [-0.880211, -1.323542, -1.329592], 

1732 [0.880211, -1.323542, -1.329592]], 

1733 'symbols': 'CCHHCHHHCHHH', 

1734 'thermal correction': 3.9495}, 

1735 'methylenecyclopropane': {'CAS No.': 6142730, 

1736 'ZPE': 52.623, 

1737 'charges': None, 

1738 'database': 'G2-2', 

1739 'description': 'Methylenecyclopropane (C4H6), C2v symm.', 

1740 'enthalpy': 47.9, 

1741 'magmoms': None, 

1742 'name': 'C_4H_6 (methylene cyclopropane)', 

1743 'positions': [[0.0, 0.0, 0.315026], 

1744 [0.0, -0.76792, -0.932032], 

1745 [0.0, 0.76792, -0.932032], 

1746 [0.0, 0.0, 1.640027], 

1747 [-0.912794, -1.271789, -1.239303], 

1748 [0.912794, -1.271789, -1.239303], 

1749 [0.912794, 1.271789, -1.239303], 

1750 [-0.912794, 1.271789, -1.239303], 

1751 [0.0, -0.926908, 2.20564], 

1752 [0.0, 0.926908, 2.20564]], 

1753 'symbols': 'CCCCHHHHHH', 

1754 'thermal correction': 3.2881}, 

1755 'trans-butane': {'CAS No.': 106978, 

1756 'ZPE': 81.398, 

1757 'charges': None, 

1758 'database': 'G2-2', 

1759 'description': 'Trans-butane (C4H10), C2h symm.', 

1760 'enthalpy': -30.0, 

1761 'magmoms': None, 

1762 'name': 'C_4H_{10} (Butane)', 

1763 'positions': [[0.702581, 1.820873, 0.0], 

1764 [0.702581, 0.296325, 0.0], 

1765 [-0.702581, -0.296325, 0.0], 

1766 [-0.702581, -1.820873, 0.0], 

1767 [1.719809, 2.22234, 0.0], 

1768 [-1.719809, -2.22234, 0.0], 

1769 [0.188154, 2.210362, 0.883614], 

1770 [0.188154, 2.210362, -0.883614], 

1771 [-0.188154, -2.210362, 0.883614], 

1772 [-0.188154, -2.210362, -0.883614], 

1773 [1.247707, -0.07266, -0.877569], 

1774 [1.247707, -0.07266, 0.877569], 

1775 [-1.247707, 0.07266, -0.877569], 

1776 [-1.247707, 0.07266, 0.877569]], 

1777 'symbols': 'CCCCHHHHHHHHHH', 

1778 'thermal correction': 4.2633}} 

1779 

1780 

1781# all constituent atoms 

1782atoms_g22: List[str] = [] 

1783for f in data: 

1784 s = Atoms(symbols=data[f]['symbols'], # type: ignore[index] 

1785 positions=data[f]['positions']) # type: ignore[index] 

1786 atoms_g22.extend(a.symbol for a in s) 

1787# unique atoms 

1788atoms_g22 = list(set(atoms_g22)) 

1789 

1790# add remaining atoms from G2_1 

1791 

1792for a in atoms_g22: 

1793 if a not in data: 

1794 data[a] = data1[a]