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1# fmt: off
3# flake8: noqa
4"""
5The following contains a database of small molecules
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.
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)
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)
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.
26For details about G2-1 and G2-2 sets see doi:10.1063/1.477422.
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
34from ase.atoms import Atoms
35from ase.data.g2_1 import data as data1
37atom_names = ['H', 'B', 'C', 'N', 'O', 'F', 'Al', 'Si', 'S', 'Cl']
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']
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}}
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))
1790# add remaining atoms from G2_1
1792for a in atoms_g22:
1793 if a not in data:
1794 data[a] = data1[a]