Coverage for /builds/kinetik161/ase/ase/data/g2_2.py: 93.33%
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1# flake8: noqa
2"""
3The following contains a database of small molecules
5Data for the G2/97 database are from
6Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997).
7See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files.
9All numbers are experimental values, except for coordinates, which are
10MP2(full)/6-31G(d) optimized geometries (from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm)
12Atomic species:
13ref: Curtiss et al. JCP 106, 1063 (1997).
14'Enthalpy' is the experimental enthalpies of formation at 0K
15'thermal correction' is the thermal corrections H(298)-H(0)
17Molecular species:
18ref: Staroverov et al. JCP 119, 12129 (2003)
19'Enthalpy' is the experimental enthalpies of formation at 298K
20'ZPE' is the zero-point energies
21'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K)
22ZPE and thermal corrections are estimated from B3LYP geometries and vibrations.
24For details about G2-1 and G2-2 sets see doi:10.1063/1.477422.
26Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/
27Information presented on these pages is considered public information
28and may be distributed or copied http://www.nist.gov/public_affairs/disclaimer.cfm
29"""
30from typing import List
32from ase.atoms import Atoms
33from ase.data.g2_1 import data as data1
35atom_names = ['H', 'B', 'C', 'N', 'O', 'F', 'Al', 'Si', 'S', 'Cl']
37molecule_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',
38 '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']
40data = {
41 '2-butyne': {'CAS No.': 503173,
42 'ZPE': 51.8731,
43 'charges': None,
44 'database': 'G2-2',
45 'description': 'Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).',
46 'enthalpy': 34.8,
47 'magmoms': None,
48 'name': 'C_4H_6 (2-butyne)',
49 'positions': [[0.0, 0.0, 2.071955],
50 [0.0, 0.0, 0.60997],
51 [0.0, 0.0, -0.60997],
52 [0.0, 0.0, -2.071955],
53 [0.0, 1.020696, 2.464562],
54 [-0.883949, -0.510348, 2.464562],
55 [0.883949, -0.510348, 2.464562],
56 [0.0, 1.020696, -2.464562],
57 [0.883949, -0.510348, -2.464562],
58 [-0.883949, -0.510348, -2.464562]],
59 'symbols': 'CCCCHHHHHH',
60 'thermal correction': 4.2344},
61 'Al': {'CAS No.': 7429905,
62 'charges': None,
63 'database': 'G2-2',
64 'description': 'Al atom',
65 'enthalpy': 78.23,
66 'ionization energy': 5.99,
67 'magmoms': [1.0],
68 'name': 'Aluminium',
69 'positions': [[0.0, 0.0, 0.0]],
70 'symbols': 'Al',
71 'thermal correction': 1.08},
72 'AlCl3': {'CAS No.': 7446700,
73 'ZPE': 2.9687,
74 'charges': None,
75 'database': 'G2-2',
76 'description': 'AlCl3, Planar D3h symm.',
77 'enthalpy': -139.7,
78 'magmoms': None,
79 'name': 'AlCl_3',
80 'positions': [[0.0, 0.0, 0.0],
81 [0.0, 2.069041, 0.0],
82 [1.791842, -1.03452, 0.0],
83 [-1.791842, -1.03452, 0.0]],
84 'symbols': 'AlClClCl',
85 'thermal correction': 3.9464},
86 'AlF3': {'CAS No.': 7784181,
87 'ZPE': 4.8645,
88 'charges': None,
89 'database': 'G2-2',
90 'description': 'AlF3, Planar D3h symm.',
91 'enthalpy': -289.0,
92 'magmoms': None,
93 'name': 'AlF_3',
94 'positions': [[0.0, 0.0, 0.0],
95 [0.0, 1.64472, 0.0],
96 [1.424369, -0.82236, 0.0],
97 [-1.424369, -0.82236, 0.0]],
98 'symbols': 'AlFFF',
99 'thermal correction': 3.3986},
100 'B': {'CAS No.': 7440428,
101 'charges': None,
102 'database': 'G2-2',
103 'description': 'B atom',
104 'enthalpy': 136.2,
105 'ionization energy': 8.3,
106 'magmoms': [1.0],
107 'name': 'Boron',
108 'positions': [[0.0, 0.0, 0.0]],
109 'symbols': 'B',
110 'thermal correction': 0.29},
111 'BCl3': {'CAS No.': 10294345,
112 'ZPE': 4.6536,
113 'charges': None,
114 'database': 'G2-2',
115 'description': 'BCl3, Planar D3h symm.',
116 'enthalpy': -96.3,
117 'magmoms': None,
118 'name': 'BCl_3',
119 'positions': [[0.0, 0.0, 0.0],
120 [0.0, 1.735352, 0.0],
121 [1.502859, -0.867676, 0.0],
122 [-1.502859, -0.867676, 0.0]],
123 'symbols': 'BClClCl',
124 'thermal correction': 3.3729},
125 'BF3': {'CAS No.': 7637072,
126 'ZPE': 7.8257,
127 'charges': None,
128 'database': 'G2-2',
129 'description': 'BF3, Planar D3h symm.',
130 'enthalpy': -271.4,
131 'magmoms': None,
132 'name': 'BF_3',
133 'positions': [[0.0, 0.0, 0.0],
134 [0.0, 1.32176, 0.0],
135 [1.144678, -0.66088, 0.0],
136 [-1.144678, -0.66088, 0.0]],
137 'symbols': 'BFFF',
138 'thermal correction': 2.7893},
139 'C': {'CAS No.': 7440440,
140 'charges': None,
141 'database': 'G2-1',
142 'description': 'C atom',
143 'enthalpy': 169.98,
144 'ionization energy': 11.26,
145 'magmoms': [2.0],
146 'name': 'Carbon',
147 'positions': [[0.0, 0.0, 0.0]],
148 'symbols': 'C',
149 'thermal correction': 0.25},
150 'C2Cl4': {'CAS No.': 127184,
151 'ZPE': 9.4628,
152 'charges': None,
153 'database': 'G2-2',
154 'description': 'C2Cl4 (Cl2C=CCl2), D2h symm.',
155 'enthalpy': -3.0,
156 'magmoms': None,
157 'name': 'C_2Cl_4',
158 'positions': [[0.0, 0.0, 0.675402],
159 [0.0, 0.0, -0.675402],
160 [0.0, 1.448939, 1.589701],
161 [0.0, -1.448939, 1.589701],
162 [0.0, -1.448939, -1.589701],
163 [0.0, 1.448939, -1.589701]],
164 'symbols': 'CCClClClCl',
165 'thermal correction': 4.7132},
166 'C2F4': {'CAS No.': 116143,
167 'ZPE': 13.4118,
168 'charges': None,
169 'database': 'G2-2',
170 'description': 'C2F4 (F2C=CF2), D2H symm.',
171 'enthalpy': -157.4,
172 'magmoms': None,
173 'name': 'C_2F_4',
174 'positions': [[0.0, 0.0, 0.66323],
175 [0.0, 0.0, -0.66323],
176 [0.0, 1.112665, 1.385652],
177 [0.0, -1.112665, 1.385652],
178 [0.0, 1.112665, -1.385652],
179 [0.0, -1.112665, -1.385652]],
180 'symbols': 'CCFFFF',
181 'thermal correction': 3.9037},
182 'C2H3': {'CAS No.': 2669898,
183 'ZPE': 22.5747,
184 'charges': None,
185 'database': 'G2-2',
186 'description': "C2H3 radical, Cs symm, 2-A'.",
187 'enthalpy': 71.6,
188 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
189 'name': 'C_2H_3 (2A)(vinyl)',
190 'positions': [[0.049798, -0.576272, 0.0],
191 [0.049798, 0.710988, 0.0],
192 [-0.87675, -1.151844, 0.0],
193 [0.969183, -1.154639, 0.0],
194 [-0.690013, 1.498185, 0.0]],
195 'symbols': 'CCHHH',
196 'thermal correction': 2.5483},
197 'C2H5': {'CAS No.': 2025561,
198 'ZPE': 36.5675,
199 'charges': None,
200 'database': 'G2-2',
201 'description': "C2H5 radical, Staggered, Cs symm, 2-A'.",
202 'enthalpy': 28.9,
203 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
204 'name': 'C_2H_5 (2A)',
205 'positions': [[-0.014359, -0.694617, 0.0],
206 [-0.014359, 0.794473, 0.0],
207 [1.006101, -1.104042, 0.0],
208 [-0.517037, -1.093613, 0.884839],
209 [-0.517037, -1.093613, -0.884839],
210 [0.100137, 1.346065, 0.923705],
211 [0.100137, 1.346065, -0.923705]],
212 'symbols': 'CCHHHHH',
213 'thermal correction': 3.0942},
214 'C2H6CHOH': {'CAS No.': 67630,
215 'ZPE': 66.5612,
216 'charges': None,
217 'database': 'G2-2',
218 'description': 'Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.',
219 'enthalpy': -65.2,
220 'magmoms': None,
221 'name': '(CH_3)_2CHOH (isopropanol)',
222 'positions': [[0.027191, 1.363691, -0.167516],
223 [-0.000926, 0.036459, 0.370128],
224 [0.859465, 1.775647, 0.121307],
225 [0.007371, 0.082145, 1.470506],
226 [-1.313275, -0.563514, -0.088979],
227 [1.200721, -0.76448, -0.10492],
228 [-1.334005, -0.607253, -1.181009],
229 [1.202843, -0.807817, -1.197189],
230 [-2.147812, 0.054993, 0.247676],
231 [2.136462, -0.299324, 0.223164],
232 [-1.438709, -1.574275, 0.30834],
233 [1.177736, -1.784436, 0.289967]],
234 'symbols': 'OCHHCCHHHHHH',
235 'thermal correction': 4.0732},
236 'C2H6NH': {'CAS No.': 124403,
237 'ZPE': 57.0287,
238 'charges': None,
239 'database': 'G2-2',
240 'description': 'Dimethylamine, (CH3)2NH, Cs symm.',
241 'enthalpy': -4.4,
242 'magmoms': None,
243 'name': '(CH_3)_2NH (dimethylamine)',
244 'positions': [[-0.02753, -0.224702, 1.20488],
245 [-0.02753, 0.59247, 0.0],
246 [-0.02753, -0.224702, -1.20488],
247 [0.791501, -0.962742, 1.248506],
248 [0.039598, 0.421182, 2.083405],
249 [-0.97222, -0.772987, 1.26175],
250 [0.805303, 1.17822, 0.0],
251 [0.791501, -0.962742, -1.248506],
252 [0.039598, 0.421182, -2.083405],
253 [-0.97222, -0.772987, -1.26175]],
254 'symbols': 'CNCHHHHHHH',
255 'thermal correction': 3.376},
256 'C2H6SO': {'CAS No.': 67685,
257 'ZPE': 48.8479,
258 'charges': None,
259 'database': 'G2-2',
260 'description': 'Dimethylsulfoxide (CH3)2SO, Cs symm.',
261 'enthalpy': -36.2,
262 'magmoms': None,
263 'name': '(CH_3)_2SO (dimethyl sulfoxide)',
264 'positions': [[2e-06, 0.231838, -0.438643],
265 [2e-05, 1.500742, 0.379819],
266 [1.339528, -0.809022, 0.180717],
267 [-1.339548, -0.808992, 0.180718],
268 [1.255835, -0.896385, 1.266825],
269 [-2.279404, -0.313924, -0.068674],
270 [1.304407, -1.793327, -0.292589],
271 [2.279395, -0.313974, -0.068674],
272 [-1.304447, -1.793298, -0.292587],
273 [-1.255857, -0.896355, 1.266826]],
274 'symbols': 'SOCCHHHHHH',
275 'thermal correction': 4.1905},
276 'C3H4_C2v': {'CAS No.': 2781853,
277 'ZPE': 34.7603,
278 'charges': None,
279 'database': 'G2-2',
280 'description': 'Cyclopropene (C3H4), C2v symm.',
281 'enthalpy': 66.2,
282 'magmoms': None,
283 'name': 'C_3H_4 (cyclopropene)',
284 'positions': [[0.0, 0.0, 0.858299],
285 [0.0, -0.650545, -0.498802],
286 [0.0, 0.650545, -0.498802],
287 [0.912438, 0.0, 1.456387],
288 [-0.912438, 0.0, 1.456387],
289 [0.0, -1.584098, -1.038469],
290 [0.0, 1.584098, -1.038469]],
291 'symbols': 'CCCHHHH',
292 'thermal correction': 2.6763},
293 'C3H4_C3v': {'CAS No.': 74997,
294 'ZPE': 34.2614,
295 'charges': None,
296 'database': 'G2-2',
297 'description': 'Propyne (C3H4), C3v symm.',
298 'enthalpy': 44.2,
299 'magmoms': None,
300 'name': 'CH_3CCH (propyne)',
301 'positions': [[0.0, 0.0, 0.214947],
302 [0.0, 0.0, 1.43313],
303 [0.0, 0.0, -1.246476],
304 [0.0, 0.0, 2.498887],
305 [0.0, 1.021145, -1.636167],
306 [0.884337, -0.510572, -1.636167],
307 [-0.884337, -0.510572, -1.636167]],
308 'symbols': 'CCCHHHH',
309 'thermal correction': 3.1193},
310 'C3H4_D2d': {'CAS No.': 463490,
311 'ZPE': 34.1189,
312 'charges': None,
313 'database': 'G2-2',
314 'description': 'Allene (C3H4), D2d symm.',
315 'enthalpy': 45.5,
316 'magmoms': None,
317 'name': 'CH_2:C:CH_2 (allene)',
318 'positions': [[0.0, 0.0, 0.0],
319 [0.0, 0.0, 1.31119],
320 [0.0, 0.0, -1.31119],
321 [0.0, 0.926778, 1.876642],
322 [0.0, -0.926778, 1.876642],
323 [0.926778, 0.0, -1.876642],
324 [-0.926778, 0.0, -1.876642]],
325 'symbols': 'CCCHHHH',
326 'thermal correction': 2.9744},
327 'C3H6_Cs': {'CAS No.': 115071,
328 'ZPE': 49.1836,
329 'charges': None,
330 'database': 'G2-2',
331 'description': 'Propene (C3H6), Cs symm.',
332 'enthalpy': 4.8,
333 'magmoms': None,
334 'name': 'CH_3CH:CH_2 (propylene)',
335 'positions': [[1.29129, 0.133682, 0.0],
336 [0.0, 0.479159, 0.0],
337 [1.60116, -0.90742, 0.0],
338 [2.0808, 0.877337, 0.0],
339 [-0.263221, 1.536098, 0.0],
340 [-1.139757, -0.492341, 0.0],
341 [-0.776859, -1.523291, 0.0],
342 [-1.77554, -0.352861, 0.88042],
343 [-1.77554, -0.352861, -0.88042]],
344 'symbols': 'CCHHHCHHH',
345 'thermal correction': 3.1727},
346 'C3H6_D3h': {'CAS No.': 75194,
347 'ZPE': 50.2121,
348 'charges': None,
349 'database': 'G2-2',
350 'description': 'Cyclopropane (C3H6), D3h symm.',
351 'enthalpy': 12.7,
352 'magmoms': None,
353 'name': 'C_3H_6 (cyclopropane)',
354 'positions': [[0.0, 0.866998, 0.0],
355 [0.750842, -0.433499, 0.0],
356 [-0.750842, -0.433499, 0.0],
357 [0.0, 1.455762, 0.910526],
358 [0.0, 1.455762, -0.910526],
359 [1.260727, -0.727881, -0.910526],
360 [1.260727, -0.727881, 0.910526],
361 [-1.260727, -0.727881, 0.910526],
362 [-1.260727, -0.727881, -0.910526]],
363 'symbols': 'CCCHHHHHH',
364 'thermal correction': 2.7272},
365 'C3H7': {'CAS No.': 2025550,
366 'ZPE': 54.2928,
367 'charges': None,
368 'database': 'G2-2',
369 'description': "(CH3)2CH radical, Cs symm, 2-A'.",
370 'enthalpy': 21.5,
371 'magmoms': [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
372 'name': '(CH_3)_2CH (2A)',
373 'positions': [[0.014223, 0.54385, 0.0],
374 [0.014223, -0.199742, 1.291572],
375 [0.014223, -0.199742, -1.291572],
376 [-0.32289, 1.575329, 0.0],
377 [0.221417, 0.459174, 2.138477],
378 [0.221417, 0.459174, -2.138477],
379 [-0.955157, -0.684629, 1.484633],
380 [0.767181, -0.995308, 1.286239],
381 [0.767181, -0.995308, -1.286239],
382 [-0.955157, -0.684629, -1.484633]],
383 'symbols': 'CCCHHHHHHH',
384 'thermal correction': 3.8435},
385 'C3H7Cl': {'CAS No.': 540545,
386 'ZPE': 58.6696,
387 'charges': None,
388 'database': 'G2-2',
389 'description': 'Propyl chloride (CH3CH2CH2Cl), Cs symm.',
390 'enthalpy': -31.5,
391 'magmoms': None,
392 'name': 'CH_3CH_2CH_2Cl (propyl chloride)',
393 'positions': [[0.892629, -0.642344, 0.0],
394 [2.365587, -0.245168, 0.0],
395 [0.0, 0.582921, 0.0],
396 [0.663731, -1.252117, 0.879201],
397 [0.663731, -1.252117, -0.879201],
398 [3.005476, -1.130924, 0.0],
399 [-1.73281, 0.139743, 0.0],
400 [2.614882, 0.347704, -0.88473],
401 [2.614882, 0.347704, 0.88473],
402 [0.172881, 1.195836, 0.88646],
403 [0.172881, 1.195836, -0.88646]],
404 'symbols': 'CCCHHHClHHHH',
405 'thermal correction': 3.9885},
406 'C3H8': {'CAS No.': 74986,
407 'ZPE': 63.8008,
408 'charges': None,
409 'database': 'G2-2',
410 'description': 'Propane (C3H8), C2v symm.',
411 'enthalpy': -25.0,
412 'magmoms': None,
413 'name': 'C_3H_8 (propane)',
414 'positions': [[0.0, 0.0, 0.587716],
415 [0.0, 1.266857, -0.260186],
416 [0.0, -1.266857, -0.260186],
417 [-0.876898, 0.0, 1.244713],
418 [0.876898, 0.0, 1.244713],
419 [0.0, 2.16615, 0.362066],
420 [0.0, -2.16615, 0.362066],
421 [0.883619, 1.304234, -0.904405],
422 [-0.883619, 1.304234, -0.904405],
423 [-0.883619, -1.304234, -0.904405],
424 [0.883619, -1.304234, -0.904405]],
425 'symbols': 'CCCHHHHHHHH',
426 'thermal correction': 3.4632},
427 'C3H9C': {'CAS No.': 1605738,
428 'ZPE': 71.7833,
429 'charges': None,
430 'database': 'G2-2',
431 'description': 't-Butyl radical, (CH3)3C, C3v symm.',
432 'enthalpy': 12.3,
433 'magmoms': [1.0,
434 0.0,
435 0.0,
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 'name': '(CH_3)_3C (t-butyl radical)',
447 'positions': [[0.0, 0.0, 0.191929],
448 [0.0, 1.478187, -0.020866],
449 [1.280147, -0.739093, -0.020866],
450 [-1.280147, -0.739093, -0.020866],
451 [0.0, 1.731496, -1.093792],
452 [-0.887043, 1.945769, 0.417565],
453 [0.887043, 1.945769, 0.417565],
454 [1.49952, -0.865748, -1.093792],
455 [2.128607, -0.204683, 0.417565],
456 [1.241564, -1.741086, 0.417565],
457 [-1.49952, -0.865748, -1.093792],
458 [-1.241564, -1.741086, 0.417565],
459 [-2.128607, -0.204683, 0.417565]],
460 'symbols': 'CCCCHHHHHHHHH',
461 'thermal correction': 4.6662},
462 'C3H9N': {'CAS No.': 75503,
463 'ZPE': 74.1584,
464 'charges': None,
465 'database': 'G2-2',
466 'description': 'Trimethyl Amine, (CH3)3N, C3v symm.',
467 'enthalpy': -5.7,
468 'magmoms': None,
469 'name': '(CH_3)_3N (trimethylamine)',
470 'positions': [[0.0, 0.0, 0.395846],
471 [0.0, 1.378021, -0.065175],
472 [1.193401, -0.689011, -0.065175],
473 [-1.193401, -0.689011, -0.065175],
474 [0.0, 1.461142, -1.167899],
475 [0.886156, 1.891052, 0.317655],
476 [-0.886156, 1.891052, 0.317655],
477 [1.265386, -0.730571, -1.167899],
478 [1.194621, -1.71296, 0.317655],
479 [2.080777, -0.178092, 0.317655],
480 [-1.265386, -0.730571, -1.167899],
481 [-2.080777, -0.178092, 0.317655],
482 [-1.194621, -1.71296, 0.317655]],
483 'symbols': 'NCCCHHHHHHHHH',
484 'thermal correction': 4.0631},
485 'C4H4NH': {'CAS No.': 109977,
486 'ZPE': 50.9688,
487 'charges': None,
488 'database': 'G2-2',
489 'description': 'Pyrrole (Planar cyclic C4H4NH), C2v symm.',
490 'enthalpy': 25.9,
491 'magmoms': None,
492 'name': 'C_4H_5N (pyrrole)',
493 'positions': [[0.0, 0.0, 2.129296],
494 [0.0, 0.0, 1.118684],
495 [0.0, 1.124516, 0.333565],
496 [0.0, -1.124516, 0.333565],
497 [0.0, 0.708407, -0.983807],
498 [0.0, -0.708407, -0.983807],
499 [0.0, 2.112872, 0.770496],
500 [0.0, -2.112872, 0.770496],
501 [0.0, 1.357252, -1.849085],
502 [0.0, -1.357252, -1.849085]],
503 'symbols': 'HNCCCCHHHH',
504 'thermal correction': 3.1156},
505 'C4H4O': {'CAS No.': 110009,
506 'ZPE': 43.2116,
507 'charges': None,
508 'database': 'G2-2',
509 'description': 'Furan (cyclic C4H4O), C2v symm.',
510 'enthalpy': -8.3,
511 'magmoms': None,
512 'name': 'C_4H_4O (furan)',
513 'positions': [[0.0, 0.0, 1.163339],
514 [0.0, 1.0947, 0.348039],
515 [0.0, -1.0947, 0.348039],
516 [0.0, 0.7132, -0.962161],
517 [0.0, -0.7132, -0.962161],
518 [0.0, 2.049359, 0.851113],
519 [0.0, -2.049359, 0.851113],
520 [0.0, 1.370828, -1.819738],
521 [0.0, -1.370828, -1.819738]],
522 'symbols': 'OCCCCHHHH',
523 'thermal correction': 2.948},
524 'C4H4S': {'CAS No.': 110021,
525 'ZPE': 41.2029,
526 'charges': None,
527 'database': 'G2-2',
528 'description': 'Thiophene (cyclic C4H4S), C2v symm.',
529 'enthalpy': 27.5,
530 'magmoms': None,
531 'name': 'C_4H_4S (thiophene)',
532 'positions': [[0.0, 0.0, 1.189753],
533 [0.0, 1.233876, -0.001474],
534 [0.0, -1.233876, -0.001474],
535 [0.0, 0.709173, -1.272322],
536 [0.0, -0.709173, -1.272322],
537 [0.0, 2.275343, 0.291984],
538 [0.0, -2.275343, 0.291984],
539 [0.0, 1.321934, -2.167231],
540 [0.0, -1.321934, -2.167231]],
541 'symbols': 'SCCCCHHHH',
542 'thermal correction': 3.1702},
543 'C5H5N': {'CAS No.': 110861,
544 'ZPE': 54.823,
545 'charges': None,
546 'database': 'G2-2',
547 'description': 'Pyridine (cyclic C5H5N), C2v symm.',
548 'enthalpy': 33.6,
549 'magmoms': None,
550 'name': 'C_5H_5N (pyridine)',
551 'positions': [[0.0, 0.0, 1.424672],
552 [0.0, 0.0, -1.386178],
553 [0.0, 1.144277, 0.720306],
554 [0.0, -1.144277, 0.720306],
555 [0.0, -1.196404, -0.672917],
556 [0.0, 1.196404, -0.672917],
557 [0.0, 0.0, -2.473052],
558 [0.0, 2.060723, 1.307477],
559 [0.0, -2.060723, 1.307477],
560 [0.0, -2.155293, -1.183103],
561 [0.0, 2.155293, -1.183103]],
562 'symbols': 'NCCCCCHHHHH',
563 'thermal correction': 3.3007},
564 'C5H8': {'CAS No.': 157404,
565 'ZPE': 70.9964,
566 'charges': None,
567 'database': 'G2-2',
568 'description': 'Spiropentane (C5H8), D2d symm.',
569 'enthalpy': 44.3,
570 'magmoms': None,
571 'name': 'C_5H_8 (spiropentane)',
572 'positions': [[0.0, 0.0, 0.0],
573 [0.0, 0.762014, 1.265752],
574 [0.0, -0.762014, 1.265752],
575 [0.762014, 0.0, -1.265752],
576 [-0.762014, 0.0, -1.265752],
577 [-0.914023, 1.265075, 1.56809],
578 [0.914023, 1.265075, 1.56809],
579 [-0.914023, -1.265075, 1.56809],
580 [0.914023, -1.265075, 1.56809],
581 [1.265075, -0.914023, -1.56809],
582 [1.265075, 0.914023, -1.56809],
583 [-1.265075, -0.914023, -1.56809],
584 [-1.265075, 0.914023, -1.56809]],
585 'symbols': 'CCCCCHHHHHHHH',
586 'thermal correction': 3.7149},
587 'C6H6': {'CAS No.': 71432,
588 'ZPE': 61.9252,
589 'charges': None,
590 'database': 'G2-2',
591 'description': 'Benzene (C6H6), D6h symm.',
592 'enthalpy': 19.7,
593 'ionization energy': 9.24,
594 'magmoms': None,
595 'name': 'C_6H_6 (benzene)',
596 'positions': [[0.0, 1.395248, 0.0],
597 [1.20832, 0.697624, 0.0],
598 [1.20832, -0.697624, 0.0],
599 [0.0, -1.395248, 0.0],
600 [-1.20832, -0.697624, 0.0],
601 [-1.20832, 0.697624, 0.0],
602 [0.0, 2.48236, 0.0],
603 [2.149787, 1.24118, 0.0],
604 [2.149787, -1.24118, 0.0],
605 [0.0, -2.48236, 0.0],
606 [-2.149787, -1.24118, 0.0],
607 [-2.149787, 1.24118, 0.0]],
608 'symbols': 'CCCCCCHHHHHH',
609 'thermal correction': 3.3886,
610 'vertical ionization energy': 9.25},
611 'CCH': {'CAS No.': 2122487,
612 'ZPE': 7.8533,
613 'charges': None,
614 'database': 'G2-2',
615 'description': 'CCH radical, C*v symm.',
616 'enthalpy': 135.1,
617 'magmoms': [0.0, 1.0, 0.0],
618 'name': 'CCH(Ethynyl radical)',
619 'positions': [[0.0, 0.0, -0.462628],
620 [0.0, 0.0, 0.717162],
621 [0.0, 0.0, -1.527198]],
622 'symbols': 'CCH',
623 'thermal correction': 2.783},
624 'CCl4': {'CAS No.': 56235,
625 'ZPE': 5.7455,
626 'charges': None,
627 'database': 'G2-2',
628 'description': 'CCl4, Td symm.',
629 'enthalpy': -22.9,
630 'magmoms': None,
631 'name': 'CCl_4',
632 'positions': [[0.0, 0.0, 0.0],
633 [1.02134, 1.02134, 1.02134],
634 [-1.02134, -1.02134, 1.02134],
635 [-1.02134, 1.02134, -1.02134],
636 [1.02134, -1.02134, -1.02134]],
637 'symbols': 'CClClClCl',
638 'thermal correction': 4.1754},
639 'CF3CN': {'CAS No.': 353855,
640 'ZPE': 14.102,
641 'charges': None,
642 'database': 'G2-2',
643 'description': 'CF3CN, C3v symm.',
644 'enthalpy': -118.4,
645 'magmoms': None,
646 'name': 'CF_3CN',
647 'positions': [[0.0, 0.0, -0.32635],
648 [0.0, 0.0, 1.15083],
649 [0.0, 1.257579, -0.787225],
650 [1.089096, -0.62879, -0.787225],
651 [-1.089096, -0.62879, -0.787225],
652 [0.0, 0.0, 2.329741]],
653 'symbols': 'CCFFFN',
654 'thermal correction': 3.7996},
655 'CF4': {'CAS No.': 75730,
656 'ZPE': 10.5999,
657 'charges': None,
658 'database': 'G2-2',
659 'description': 'CF4, Td symm.',
660 'enthalpy': -223.0,
661 'magmoms': None,
662 'name': 'CF_4(Carbon tetrafluoride)',
663 'positions': [[0.0, 0.0, 0.0],
664 [0.767436, 0.767436, 0.767436],
665 [-0.767436, -0.767436, 0.767436],
666 [-0.767436, 0.767436, -0.767436],
667 [0.767436, -0.767436, -0.767436]],
668 'symbols': 'CFFFF',
669 'thermal correction': 3.0717},
670 'CH2NHCH2': {'CAS No.': 151564,
671 'ZPE': 43.3728,
672 'charges': None,
673 'database': 'G2-2',
674 'description': 'Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.',
675 'enthalpy': 30.2,
676 'magmoms': None,
677 'name': 'C_2H_4NH (aziridine)',
678 'positions': [[-0.03845, -0.397326, 0.739421],
679 [-0.03845, 0.875189, 0.0],
680 [-0.03845, -0.397326, -0.739421],
681 [0.903052, 1.268239, 0.0],
682 [-0.955661, -0.604926, 1.280047],
683 [-0.955661, -0.604926, -1.280047],
684 [0.869409, -0.708399, 1.249033],
685 [0.869409, -0.708399, -1.249033]],
686 'symbols': 'CNCHHHHH',
687 'thermal correction': 2.6399},
688 'CH2OCH2': {'CAS No.': 75218,
689 'ZPE': 35.4204,
690 'charges': None,
691 'database': 'G2-2',
692 'description': 'Oxirane (cyclic CH2-O-CH2 ring), C2v symm.',
693 'enthalpy': -12.6,
694 'magmoms': None,
695 'name': 'C_2H_4O (Oxirane)',
696 'positions': [[0.0, 0.73158, -0.375674],
697 [0.0, 0.0, 0.86095],
698 [0.0, -0.73158, -0.375674],
699 [0.919568, 1.268821, -0.594878],
700 [-0.919568, 1.268821, -0.594878],
701 [-0.919568, -1.268821, -0.594878],
702 [0.919568, -1.268821, -0.594878]],
703 'symbols': 'COCHHHH',
704 'thermal correction': 2.5816},
705 'CH2SCH2': {'CAS No.': 420122,
706 'ZPE': 33.9483,
707 'charges': None,
708 'database': 'G2-2',
709 'description': 'Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.',
710 'enthalpy': 19.6,
711 'magmoms': None,
712 'name': 'C_2H_4S (Thiirane)',
713 'positions': [[0.0, -0.739719, -0.792334],
714 [0.0, 0.0, 0.863474],
715 [0.0, 0.739719, -0.792334],
716 [-0.91394, -1.250142, -1.076894],
717 [0.91394, -1.250142, -1.076894],
718 [0.91394, 1.250142, -1.076894],
719 [-0.91394, 1.250142, -1.076894]],
720 'symbols': 'CSCHHHH',
721 'thermal correction': 2.729},
722 'CH3CH2Cl': {'CAS No.': 75003,
723 'ZPE': 41.0686,
724 'charges': None,
725 'database': 'G2-2',
726 'description': 'Ethyl chloride (CH3-CH2-Cl), Cs symm.',
727 'enthalpy': -26.8,
728 'magmoms': None,
729 'name': 'C_2H_5Cl (ethyl chloride)',
730 'positions': [[0.0, 0.807636, 0.0],
731 [1.505827, 0.647832, 0.0],
732 [-0.823553, -0.77997, 0.0],
733 [-0.344979, 1.341649, 0.885248],
734 [-0.344979, 1.341649, -0.885248],
735 [1.976903, 1.634877, 0.0],
736 [1.839246, 0.10425, 0.885398],
737 [1.839246, 0.10425, -0.885398]],
738 'symbols': 'CCClHHHHH',
739 'thermal correction': 3.1488},
740 'CH3CH2NH2': {'CAS No.': 75047,
741 'ZPE': 57.242,
742 'charges': None,
743 'database': 'G2-2',
744 'description': 'Trans-Ethylamine (CH3-CH2-NH2), Cs symm.',
745 'enthalpy': -11.3,
746 'magmoms': None,
747 'name': 'CH_3CH_2NH_2 (trans ethylamine)',
748 'positions': [[1.210014, -0.353598, 0.0],
749 [0.0, 0.575951, 0.0],
750 [-1.305351, -0.087478, 0.0],
751 [2.14931, 0.208498, 0.0],
752 [1.201796, -0.99776, 0.884909],
753 [1.201796, -0.99776, -0.884909],
754 [0.034561, 1.230963, -0.876478],
755 [0.034561, 1.230963, 0.876478],
756 [-1.372326, -0.69834, 0.813132],
757 [-1.372326, -0.69834, -0.813132]],
758 'symbols': 'CCNHHHHHHH',
759 'thermal correction': 3.3678},
760 'CH3CH2O': {'CAS No.': 2154509,
761 'ZPE': 39.444,
762 'charges': None,
763 'database': 'G2-2',
764 'description': "CH3CH2O radical, Cs symm, 2-A''.",
765 'enthalpy': -3.7,
766 'magmoms': [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
767 'name': 'CH_3CH_2O (Ethoxy radical)',
768 'positions': [[1.004757, -0.568263, 0.0],
769 [0.0, 0.588691, 0.0],
770 [-1.260062, 0.000729, 0.0],
771 [0.146956, 1.204681, 0.896529],
772 [0.146956, 1.204681, -0.896529],
773 [2.019363, -0.1641, 0.0],
774 [0.86934, -1.186832, 0.888071],
775 [0.86934, -1.186832, -0.888071]],
776 'symbols': 'CCOHHHHH',
777 'thermal correction': 3.0158},
778 'CH3CH2OCH3': {'CAS No.': 540670,
779 'ZPE': 66.6936,
780 'charges': None,
781 'database': 'G2-2',
782 'description': 'Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.',
783 'enthalpy': -51.7,
784 'magmoms': None,
785 'name': 'C_2H_5OCH_3 (Methoxyethane)',
786 'positions': [[0.006429, -0.712741, 0.0],
787 [0.0, 0.705845, 0.0],
788 [1.324518, -1.226029, 0.0],
789 [-1.442169, 1.160325, 0.0],
790 [0.530962, 1.086484, 0.886881],
791 [0.530962, 1.086484, -0.886881],
792 [1.241648, -2.313325, 0.0],
793 [1.881329, -0.905925, -0.89171],
794 [1.881329, -0.905925, 0.89171],
795 [-1.954863, 0.780605, -0.885855],
796 [-1.954863, 0.780605, 0.885855],
797 [-1.502025, 2.252083, 0.0]],
798 'symbols': 'OCCCHHHHHHHH',
799 'thermal correction': 4.1058},
800 'CH3CH2OH': {'CAS No.': 64175,
801 'ZPE': 49.3072,
802 'charges': None,
803 'database': 'G2-2',
804 'description': 'Ethanol (trans, CH3CH2OH), Cs symm.',
805 'enthalpy': -56.2,
806 'magmoms': None,
807 'name': 'CH_3CH_2OH (ethanol)',
808 'positions': [[1.168181, -0.400382, 0.0],
809 [0.0, 0.559462, 0.0],
810 [-1.190083, -0.227669, 0.0],
811 [-1.946623, 0.381525, 0.0],
812 [0.042557, 1.207508, 0.886933],
813 [0.042557, 1.207508, -0.886933],
814 [2.115891, 0.1448, 0.0],
815 [1.128599, -1.037234, 0.885881],
816 [1.128599, -1.037234, -0.885881]],
817 'symbols': 'CCOHHHHHH',
818 'thermal correction': 3.3252},
819 'CH3CH2SH': {'CAS No.': 75081,
820 'ZPE': 46.1583,
821 'charges': None,
822 'database': 'G2-2',
823 'description': 'ThioEthanol (CH3-CH2-SH), Cs symm.',
824 'enthalpy': -11.1,
825 'magmoms': None,
826 'name': 'C_2H_5SH (ethanethiol)',
827 'positions': [[1.514343, 0.679412, 0.0],
828 [0.0, 0.826412, 0.0],
829 [-0.756068, -0.831284, 0.0],
830 [-2.035346, -0.427738, 0.0],
831 [-0.32497, 1.376482, 0.885793],
832 [-0.32497, 1.376482, -0.885793],
833 [1.986503, 1.665082, 0.0],
834 [1.854904, 0.137645, 0.885494],
835 [1.854904, 0.137645, -0.885494]],
836 'symbols': 'CCSHHHHHH',
837 'thermal correction': 3.59},
838 'CH3CHO': {'CAS No.': 75070,
839 'ZPE': 34.2288,
840 'charges': None,
841 'database': 'G2-2',
842 'description': 'Acetaldehyde (CH3CHO), Cs symm.',
843 'enthalpy': -39.7,
844 'magmoms': None,
845 'name': 'CH_3CHO (acetaldehyde)',
846 'positions': [[1.218055, 0.36124, 0.0],
847 [0.0, 0.464133, 0.0],
848 [-0.477241, 1.465295, 0.0],
849 [-0.948102, -0.700138, 0.0],
850 [-0.385946, -1.634236, 0.0],
851 [-1.596321, -0.652475, 0.880946],
852 [-1.596321, -0.652475, -0.880946]],
853 'symbols': 'OCHCHHH',
854 'thermal correction': 3.0428},
855 'CH3CN': {'CAS No.': 75058,
856 'ZPE': 28.0001,
857 'charges': None,
858 'database': 'G2-2',
859 'description': 'Acetonitrile (CH3-CN), C3v symm.',
860 'enthalpy': 18.0,
861 'magmoms': None,
862 'name': 'CH_3CN (methyl cyanide)',
863 'positions': [[0.0, 0.0, -1.18693],
864 [0.0, 0.0, 0.273874],
865 [0.0, 0.0, 1.452206],
866 [0.0, 1.024986, -1.56237],
867 [0.887664, -0.512493, -1.56237],
868 [-0.887664, -0.512493, -1.56237]],
869 'symbols': 'CCNHHH',
870 'thermal correction': 2.8552},
871 'CH3CO': {'CAS No.': 3170692,
872 'ZPE': 26.607,
873 'charges': None,
874 'database': 'G2-2',
875 'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.",
876 'enthalpy': -2.4,
877 'magmoms': [0.1, 0.6, 0.0, 0.0, 0.0, 0.3],
878 'name': 'CH_3CO (2A)',
879 'positions': [[-0.978291, -0.647814, 0.0],
880 [0.0, 0.506283, 0.0],
881 [-0.455551, -1.607837, 0.0],
882 [-1.617626, -0.563271, 0.881061],
883 [-1.617626, -0.563271, -0.881061],
884 [1.195069, 0.447945, 0.0]],
885 'symbols': 'CCHHHO',
886 'thermal correction': 3.0842},
887 'CH3COCH3': {'CAS No.': 67641,
888 'ZPE': 51.5587,
889 'charges': None,
890 'database': 'G2-2',
891 'description': 'Acetone (CH3-CO-CH3), C2v symm.',
892 'enthalpy': -51.9,
893 'magmoms': None,
894 'name': 'CH_3COCH_3 (acetone)',
895 'positions': [[0.0, 0.0, 1.405591],
896 [0.0, 0.0, 0.17906],
897 [0.0, 1.28549, -0.616342],
898 [0.0, -1.28549, -0.616342],
899 [0.0, 2.134917, 0.066535],
900 [0.0, -2.134917, 0.066535],
901 [-0.881086, 1.331548, -1.264013],
902 [0.881086, 1.331548, -1.264013],
903 [0.881086, -1.331548, -1.264013],
904 [-0.881086, -1.331548, -1.264013]],
905 'symbols': 'OCCCHHHHHH',
906 'thermal correction': 3.9878},
907 'CH3COCl': {'CAS No.': 75365,
908 'ZPE': 29.1855,
909 'charges': None,
910 'database': 'G2-2',
911 'description': 'Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.',
912 'enthalpy': -58.0,
913 'magmoms': None,
914 'name': 'CH_3COCl (acetyl chloride)',
915 'positions': [[0.0, 0.523878, 0.0],
916 [1.486075, 0.716377, 0.0],
917 [-0.452286, -1.217999, 0.0],
918 [-0.845539, 1.37494, 0.0],
919 [1.701027, 1.784793, 0.0],
920 [1.917847, 0.240067, 0.882679],
921 [1.917847, 0.240067, -0.882679]],
922 'symbols': 'CCClOHHH',
923 'thermal correction': 3.5235},
924 'CH3COF': {'CAS No.': 557993,
925 'ZPE': 30.2742,
926 'charges': None,
927 'database': 'G2-2',
928 'description': 'Acetyl fluoride (CH3COF), HCCO cis, Cs symm.',
929 'enthalpy': -105.7,
930 'magmoms': None,
931 'name': 'CH_3COF (acetyl fluoride)',
932 'positions': [[0.0, 0.186396, 0.0],
933 [0.126651, 1.377199, 0.0],
934 [-1.24395, -0.382745, 0.0],
935 [1.049454, -0.876224, 0.0],
936 [2.035883, -0.417099, 0.0],
937 [0.924869, -1.508407, 0.881549],
938 [0.924869, -1.508407, -0.881549]],
939 'symbols': 'COFCHHH',
940 'thermal correction': 3.3126},
941 'CH3CONH2': {'CAS No.': 60355,
942 'ZPE': 45.2566,
943 'charges': None,
944 'database': 'G2-2',
945 'description': 'Acetamide (CH3CONH2), C1 symm.',
946 'enthalpy': -57.0,
947 'magmoms': None,
948 'name': 'CH_3CONH_2 (acetamide)',
949 'positions': [[0.424546, 1.327024, 0.008034],
950 [0.077158, 0.149789, -0.004249],
951 [0.985518, -0.878537, -0.04891],
952 [-1.371475, -0.288665, -0.000144],
953 [0.707952, -1.824249, 0.169942],
954 [-1.997229, 0.584922, -0.175477],
955 [-1.560842, -1.03927, -0.771686],
956 [-1.632113, -0.723007, 0.969814],
957 [1.953133, -0.631574, 0.111866]],
958 'symbols': 'OCNCHHHHH',
959 'thermal correction': 3.9313},
960 'CH3COOH': {'CAS No.': 64197,
961 'ZPE': 38.167,
962 'charges': None,
963 'database': 'G2-2',
964 'description': 'Acetic Acid (CH3COOH), Single bonds trans, Cs symm.',
965 'enthalpy': -103.4,
966 'magmoms': None,
967 'name': 'CH_3COOH (acetic acid)',
968 'positions': [[0.0, 0.15456, 0.0],
969 [0.166384, 1.360084, 0.0],
970 [-1.236449, -0.415036, 0.0],
971 [-1.867646, 0.333582, 0.0],
972 [1.073776, -0.892748, 0.0],
973 [2.048189, -0.408135, 0.0],
974 [0.968661, -1.528353, 0.881747],
975 [0.968661, -1.528353, -0.881747]],
976 'symbols': 'COOHCHHH',
977 'thermal correction': 3.477},
978 'CH3NO2': {'CAS No.': 75525,
979 'ZPE': 30.7568,
980 'charges': None,
981 'database': 'G2-2',
982 'description': 'Nitromethane (CH3-NO2), Cs symm.',
983 'enthalpy': -17.8,
984 'magmoms': None,
985 'name': 'CH_3NO_2 (nitromethane)',
986 'positions': [[-0.114282, -1.314565, 0.0],
987 [0.0, 0.16648, 0.0],
988 [0.899565, -1.715256, 0.0],
989 [-0.640921, -1.607212, 0.904956],
990 [-0.640921, -1.607212, -0.904956],
991 [0.066748, 0.728232, -1.103775],
992 [0.066748, 0.728232, 1.103775]],
993 'symbols': 'CNHHHOO',
994 'thermal correction': 2.7887},
995 'CH3O': {'CAS No.': 2143682,
996 'ZPE': 22.4215,
997 'charges': None,
998 'database': 'G2-2',
999 'description': "CH3O radical, Cs symm, 2-A'.",
1000 'enthalpy': 4.1,
1001 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
1002 'name': 'CH_3O CS (2A)(Methoxy radical)',
1003 'positions': [[-0.008618, -0.586475, 0.0],
1004 [-0.008618, 0.799541, 0.0],
1005 [1.055363, -0.868756, 0.0],
1006 [-0.467358, -1.004363, 0.903279],
1007 [-0.467358, -1.004363, -0.903279]],
1008 'symbols': 'COHHH',
1009 'thermal correction': 2.4969},
1010 'CH3OCH3': {'CAS No.': 115106,
1011 'ZPE': 49.1911,
1012 'charges': None,
1013 'database': 'G2-2',
1014 'description': 'DimethylEther (CH3-O-CH3), C2v symm.',
1015 'enthalpy': -44.0,
1016 'magmoms': None,
1017 'name': 'CH_3OCH_3 (dimethylether)',
1018 'positions': [[0.0, 1.165725, -0.19995],
1019 [0.0, 0.0, 0.60011],
1020 [0.0, -1.165725, -0.19995],
1021 [0.0, 2.017769, 0.480203],
1022 [0.891784, 1.21432, -0.840474],
1023 [-0.891784, 1.21432, -0.840474],
1024 [0.0, -2.017769, 0.480203],
1025 [-0.891784, -1.21432, -0.840474],
1026 [0.891784, -1.21432, -0.840474]],
1027 'symbols': 'COCHHHHHH',
1028 'thermal correction': 3.3139},
1029 'CH3ONO': {'CAS No.': 624919,
1030 'ZPE': 29.9523,
1031 'charges': None,
1032 'database': 'G2-2',
1033 'description': 'Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.',
1034 'enthalpy': -15.9,
1035 'magmoms': None,
1036 'name': 'CH_3ONO (Methyl nitrite)',
1037 'positions': [[-1.316208, 0.309247, 0.0],
1038 [0.0, 0.896852, 0.0],
1039 [-1.985538, 1.166013, 0.0],
1040 [-1.464336, -0.304637, 0.890672],
1041 [-1.464336, -0.304637, -0.890672],
1042 [1.045334, -0.022815, 0.0],
1043 [0.686764, -1.178416, 0.0]],
1044 'symbols': 'COHHHNO',
1045 'thermal correction': 3.3641},
1046 'CH3S': {'CAS No.': 7175759,
1047 'ZPE': 21.9415,
1048 'charges': None,
1049 'database': 'G2-2',
1050 'description': "CH3S radical, Cs symm, 2-A'.",
1051 'enthalpy': 29.8,
1052 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
1053 'name': 'CH_3S (2A)(thiomethoxy)',
1054 'positions': [[-0.003856, 1.106222, 0.0],
1055 [-0.003856, -0.692579, 0.0],
1056 [1.043269, 1.427057, 0.0],
1057 [-0.479217, 1.508437, 0.895197],
1058 [-0.479217, 1.508437, -0.895197]],
1059 'symbols': 'CSHHH',
1060 'thermal correction': 2.6054},
1061 'CH3SCH3': {'CAS No.': 75183,
1062 'ZPE': 46.676,
1063 'charges': None,
1064 'database': 'G2-2',
1065 'description': 'Dimethyl ThioEther (CH3-S-CH3), C2v symm.',
1066 'enthalpy': -8.9,
1067 'magmoms': None,
1068 'name': 'CH_3SCH_3 (dimethyl sulfide)',
1069 'positions': [[0.0, 1.366668, -0.513713],
1070 [0.0, 0.0, 0.664273],
1071 [0.0, -1.366668, -0.513713],
1072 [0.0, 2.296687, 0.057284],
1073 [0.891644, 1.34568, -1.144596],
1074 [-0.891644, 1.34568, -1.144596],
1075 [0.0, -2.296687, 0.057284],
1076 [-0.891644, -1.34568, -1.144596],
1077 [0.891644, -1.34568, -1.144596]],
1078 'symbols': 'CSCHHHHHH',
1079 'thermal correction': 3.6929},
1080 'CH3SiH3': {'CAS No.': 992949,
1081 'ZPE': 37.6606,
1082 'charges': None,
1083 'database': 'G2-2',
1084 'description': 'Methylsilane (CH3-SiH3), C3v symm.',
1085 'enthalpy': -7.0,
1086 'magmoms': None,
1087 'name': 'CH_3SiH_3 (methyl silane)',
1088 'positions': [[0.0, 0.0, -1.244466],
1089 [0.0, 0.0, 0.635703],
1090 [0.0, -1.019762, -1.636363],
1091 [-0.88314, 0.509881, -1.636363],
1092 [0.88314, 0.509881, -1.636363],
1093 [0.0, 1.391234, 1.158682],
1094 [-1.204844, -0.695617, 1.158682],
1095 [1.204844, -0.695617, 1.158682]],
1096 'symbols': 'CSiHHHHHH',
1097 'thermal correction': 3.2486},
1098 'COF2': {'CAS No.': 353504,
1099 'ZPE': 8.8215,
1100 'charges': None,
1101 'database': 'G2-2',
1102 'description': 'COF2, C2v symm.',
1103 'enthalpy': -149.1,
1104 'magmoms': None,
1105 'name': 'COF_2 (Carbonic difluoride)',
1106 'positions': [[0.0, 0.0, 1.330715],
1107 [0.0, 0.0, 0.144358],
1108 [0.0, 1.06949, -0.639548],
1109 [0.0, -1.06949, -0.639548]],
1110 'symbols': 'OCFF',
1111 'thermal correction': 2.6619},
1112 'CS2': {'CAS No.': 75150,
1113 'ZPE': 4.338,
1114 'charges': None,
1115 'database': 'G2-2',
1116 'description': 'CS2, Linear, D*h symm.',
1117 'enthalpy': 28.0,
1118 'magmoms': None,
1119 'name': 'CS_2',
1120 'positions': [[0.0, 0.0, 1.561117],
1121 [0.0, 0.0, 0.0],
1122 [0.0, 0.0, -1.561117]],
1123 'symbols': 'SCS',
1124 'thermal correction': 2.5326},
1125 'Cl': {'CAS No.': 22537151,
1126 'charges': None,
1127 'database': 'G2-1',
1128 'description': 'Cl atom',
1129 'enthalpy': 28.59,
1130 'ionization energy': 12.97,
1131 'magmoms': [1.0],
1132 'name': 'Chlorine',
1133 'positions': [[0.0, 0.0, 0.0]],
1134 'symbols': 'Cl',
1135 'thermal correction': 1.1},
1136 'ClF3': {'CAS No.': 7790912,
1137 'ZPE': 4.2922,
1138 'charges': None,
1139 'database': 'G2-2',
1140 'description': 'ClF3, C2v symm.',
1141 'enthalpy': -38.0,
1142 'magmoms': None,
1143 'name': 'ClF_3',
1144 'positions': [[0.0, 0.0, 0.376796],
1145 [0.0, 0.0, -1.258346],
1146 [0.0, 1.714544, 0.27331],
1147 [0.0, -1.714544, 0.27331]],
1148 'symbols': 'ClFFF',
1149 'thermal correction': 3.3289},
1150 'ClNO': {'CAS No.': 2696926,
1151 'ZPE': 4.0619,
1152 'charges': None,
1153 'database': 'G2-2',
1154 'description': 'ClNO, Cs symm.',
1155 'enthalpy': 12.4,
1156 'magmoms': None,
1157 'name': 'ClNO',
1158 'positions': [[-0.537724, -0.961291, 0.0],
1159 [0.0, 0.997037, 0.0],
1160 [1.142664, 1.170335, 0.0]],
1161 'symbols': 'ClNO',
1162 'thermal correction': 2.7039},
1163 'F': {'CAS No.': 14762948,
1164 'charges': None,
1165 'database': 'G2-1',
1166 'description': 'F atom',
1167 'enthalpy': 18.47,
1168 'ionization energy': 17.42,
1169 'magmoms': [1.0],
1170 'name': 'Fluorine',
1171 'positions': [[0.0, 0.0, 0.0]],
1172 'symbols': 'F',
1173 'thermal correction': 1.05},
1174 'F2O': {'CAS No.': 7783417,
1175 'ZPE': 3.4362,
1176 'charges': None,
1177 'database': 'G2-2',
1178 'description': 'F2O, C2v symm.',
1179 'enthalpy': 5.9,
1180 'magmoms': None,
1181 'name': 'F_2O',
1182 'positions': [[0.0, 1.110576, -0.273729],
1183 [0.0, 0.0, 0.61589],
1184 [0.0, -1.110576, -0.273729]],
1185 'symbols': 'FOF',
1186 'thermal correction': 2.5747},
1187 'H': {'CAS No.': 12385136,
1188 'charges': None,
1189 'database': 'G2-1',
1190 'description': 'H atom',
1191 'enthalpy': 51.63,
1192 'ionization energy': 13.6,
1193 'magmoms': [1.0],
1194 'name': 'Hydrogen',
1195 'positions': [[0.0, 0.0, 0.0]],
1196 'symbols': 'H',
1197 'thermal correction': 1.01},
1198 'H2': {'CAS No.': 1333740,
1199 'ZPE': 6.2908,
1200 'charges': None,
1201 'database': 'G2-2',
1202 'description': 'H2. D*h symm.',
1203 'enthalpy': 0.0,
1204 'ionization energy': 15.43,
1205 'magmoms': None,
1206 'name': 'H_2',
1207 'positions': [[0.0, 0.0, 0.368583], [0.0, 0.0, -0.368583]],
1208 'symbols': 'HH',
1209 'thermal correction': 2.0739},
1210 'H2CCHCN': {'CAS No.': 107131,
1211 'ZPE': 31.4081,
1212 'charges': None,
1213 'database': 'G2-2',
1214 'description': 'CyanoEthylene (H2C=CHCN), Cs symm.',
1215 'enthalpy': 43.2,
1216 'magmoms': None,
1217 'name': 'CH_2:CHCN (acrylonitrile)',
1218 'positions': [[-0.161594, -1.638625, 0.0],
1219 [0.584957, -0.524961, 0.0],
1220 [0.0, 0.782253, 0.0],
1221 [-1.245203, -1.598169, 0.0],
1222 [0.305973, -2.616405, 0.0],
1223 [1.669863, -0.572107, 0.0],
1224 [-0.467259, 1.867811, 0.0]],
1225 'symbols': 'CCCHHHN',
1226 'thermal correction': 3.2034},
1227 'H2CCHCl': {'CAS No.': 75014,
1228 'ZPE': 26.3554,
1229 'charges': None,
1230 'database': 'G2-2',
1231 'description': 'Vinyl chloride, H2C=CHCl, Cs symm.',
1232 'enthalpy': 8.9,
1233 'magmoms': None,
1234 'name': 'CH_2:CHCl (Chloroethene)',
1235 'positions': [[0.0, 0.756016, 0.0],
1236 [1.303223, 1.028507, 0.0],
1237 [-0.631555, -0.85498, 0.0],
1238 [-0.771098, 1.516963, 0.0],
1239 [2.056095, 0.249427, 0.0],
1240 [1.632096, 2.061125, 0.0]],
1241 'symbols': 'CCClHHH',
1242 'thermal correction': 2.8269},
1243 'H2CCHF': {'CAS No.': 75025,
1244 'ZPE': 27.2785,
1245 'charges': None,
1246 'database': 'G2-2',
1247 'description': 'Vinyl fluoride (H2C=CHF), Cs symm.',
1248 'enthalpy': -33.2,
1249 'magmoms': None,
1250 'name': 'CH_2:CHF (Ethene, fluoro-)',
1251 'positions': [[0.0, 0.437714, 0.0],
1252 [1.191923, -0.145087, 0.0],
1253 [-1.148929, -0.278332, 0.0],
1254 [-0.186445, 1.505778, 0.0],
1255 [1.291348, -1.222833, 0.0],
1256 [2.083924, 0.466279, 0.0]],
1257 'symbols': 'CCFHHH',
1258 'thermal correction': 2.7039},
1259 'H2CCO': {'CAS No.': 463514,
1260 'ZPE': 19.5984,
1261 'charges': None,
1262 'database': 'G2-2',
1263 'description': 'Ketene (H2C=C=O), C2v symm.',
1264 'enthalpy': -11.4,
1265 'magmoms': None,
1266 'name': 'CH_2CO (ketene)',
1267 'positions': [[0.0, 0.0, -1.21934],
1268 [0.0, 0.0, 0.09892],
1269 [0.0, 0.938847, -1.753224],
1270 [0.0, -0.938847, -1.753224],
1271 [0.0, 0.0, 1.27862]],
1272 'symbols': 'CCHHO',
1273 'thermal correction': 2.8075},
1274 'H2CCl2': {'CAS No.': 75092,
1275 'ZPE': 18.093,
1276 'charges': None,
1277 'database': 'G2-2',
1278 'description': 'Dichloromethane (H2CCl2), C2v symm.',
1279 'enthalpy': -22.8,
1280 'magmoms': None,
1281 'name': 'CH_2Cl_2 (Methylene chloride)',
1282 'positions': [[0.0, 0.0, 0.759945],
1283 [0.0, 1.4742, -0.215115],
1284 [0.0, -1.4742, -0.215115],
1285 [-0.894585, 0.0, 1.377127],
1286 [0.894585, 0.0, 1.377127]],
1287 'symbols': 'CClClHH',
1288 'thermal correction': 2.8527},
1289 'H2CF2': {'CAS No.': 75105,
1290 'ZPE': 20.2767,
1291 'charges': None,
1292 'database': 'G2-2',
1293 'description': 'Difluoromethane (H2CF2), C2v symm.',
1294 'enthalpy': -107.7,
1295 'magmoms': None,
1296 'name': 'CH_2F_2 (Methane, difluoro-)',
1297 'positions': [[0.0, 0.0, 0.502903],
1298 [0.0, 1.109716, -0.290601],
1299 [0.0, -1.109716, -0.290601],
1300 [-0.908369, 0.0, 1.106699],
1301 [0.908369, 0.0, 1.106699]],
1302 'symbols': 'CFFHH',
1303 'thermal correction': 2.5552},
1304 'H2COH': {'CAS No.': 2597435,
1305 'ZPE': 23.1294,
1306 'charges': None,
1307 'database': 'G2-2',
1308 'description': 'H2COH radical, C1 symm.',
1309 'enthalpy': -4.1,
1310 'magmoms': [0.7, 0.3, 0.0, 0.0, 0.0],
1311 'name': 'H_2COH (2A)(Hydroxymethyl radical)',
1312 'positions': [[0.687448, 0.029626, -0.082014],
1313 [-0.672094, -0.125648, 0.030405],
1314 [-1.09185, 0.740282, -0.095167],
1315 [1.122783, 0.975263, 0.225993],
1316 [1.221131, -0.888116, 0.118015]],
1317 'symbols': 'COHHH',
1318 'thermal correction': 2.6726},
1319 'H3CNH2': {'CAS No.': 74895,
1320 'ZPE': 39.5595,
1321 'charges': None,
1322 'database': 'G2-2',
1323 'description': 'Methylamine (H3C-NH2), Cs symm.',
1324 'enthalpy': -5.5,
1325 'magmoms': None,
1326 'name': 'CH_3NH_2 (methylamine)',
1327 'positions': [[0.051736, 0.704422, 0.0],
1328 [0.051736, -0.759616, 0.0],
1329 [-0.941735, 1.176192, 0.0],
1330 [-0.458181, -1.099433, 0.81237],
1331 [-0.458181, -1.099433, -0.81237],
1332 [0.592763, 1.056727, 0.88067],
1333 [0.592763, 1.056727, -0.88067]],
1334 'symbols': 'CNHHHHH',
1335 'thermal correction': 2.7428},
1336 'HCCl3': {'CAS No.': 67663,
1337 'ZPE': 12.1975,
1338 'charges': None,
1339 'database': 'G2-2',
1340 'description': 'Chloroform (HCCl3), C3v symm.',
1341 'enthalpy': -24.7,
1342 'magmoms': None,
1343 'name': 'CHCl_3',
1344 'positions': [[0.0, 0.0, 0.451679],
1345 [0.0, 0.0, 1.537586],
1346 [0.0, 1.681723, -0.083287],
1347 [1.456415, -0.840862, -0.083287],
1348 [-1.456415, -0.840862, -0.083287]],
1349 'symbols': 'CHClClCl',
1350 'thermal correction': 3.4262},
1351 'HCF3': {'CAS No.': 75467,
1352 'ZPE': 15.7072,
1353 'charges': None,
1354 'database': 'G2-2',
1355 'description': 'Trifluoromethane (HCF3), C3v symm.',
1356 'enthalpy': -166.6,
1357 'magmoms': None,
1358 'name': 'CHF_3 (Methane, trifluoro-)',
1359 'positions': [[0.0, 0.0, 0.341023],
1360 [0.0, 0.0, 1.429485],
1361 [0.0, 1.2582, -0.128727],
1362 [1.089633, -0.6291, -0.128727],
1363 [-1.089633, -0.6291, -0.128727]],
1364 'symbols': 'CHFFF',
1365 'thermal correction': 2.7717},
1366 'HCOOCH3': {'CAS No.': 107313,
1367 'ZPE': 38.3026,
1368 'charges': None,
1369 'database': 'G2-2',
1370 'description': 'Methyl formate (HCOOCH3), Cs symm.',
1371 'enthalpy': -85.0,
1372 'magmoms': None,
1373 'name': 'HCOOCH_3 (methyl formate)',
1374 'positions': [[-0.931209, -0.083866, 0.0],
1375 [-0.711019, -1.278209, 0.0],
1376 [0.0, 0.886841, 0.0],
1377 [-1.92836, 0.374598, 0.0],
1378 [1.356899, 0.397287, 0.0],
1379 [1.980134, 1.288164, 0.0],
1380 [1.541121, -0.206172, 0.889397],
1381 [1.541121, -0.206172, -0.889397]],
1382 'symbols': 'COOHCHHH',
1383 'thermal correction': 3.4726},
1384 'HCOOH': {'CAS No.': 64186,
1385 'ZPE': 20.9525,
1386 'charges': None,
1387 'database': 'G2-2',
1388 'description': 'Formic Acid (HCOOH), HOCO cis, Cs symm.',
1389 'enthalpy': -90.5,
1390 'magmoms': None,
1391 'name': 'HCOOH (formic acid)',
1392 'positions': [[-1.040945, -0.436432, 0.0],
1393 [0.0, 0.423949, 0.0],
1394 [1.169372, 0.103741, 0.0],
1395 [-0.64957, -1.335134, 0.0],
1396 [-0.377847, 1.452967, 0.0]],
1397 'symbols': 'OCOHH',
1398 'thermal correction': 2.5853},
1399 'N': {'CAS No.': 17778880,
1400 'charges': None,
1401 'database': 'G2-1',
1402 'description': 'N atom',
1403 'enthalpy': 112.53,
1404 'ionization energy': 14.53,
1405 'magmoms': [3.0],
1406 'name': 'Nitrogen',
1407 'positions': [[0.0, 0.0, 0.0]],
1408 'symbols': 'N',
1409 'thermal correction': 1.04},
1410 'N2O': {'CAS No.': 10024972,
1411 'ZPE': 6.9748,
1412 'charges': None,
1413 'database': 'G2-2',
1414 'description': 'N2O, Cs symm.',
1415 'enthalpy': 19.6,
1416 'magmoms': None,
1417 'name': 'N_2O',
1418 'positions': [[0.0, 0.0, -1.231969],
1419 [0.0, 0.0, -0.060851],
1420 [0.0, 0.0, 1.131218]],
1421 'symbols': 'NNO',
1422 'thermal correction': 2.271},
1423 'NCCN': {'CAS No.': 460195,
1424 'ZPE': 10.2315,
1425 'charges': None,
1426 'database': 'G2-2',
1427 'description': 'Cyanogen (NCCN). D*h symm.',
1428 'enthalpy': 73.3,
1429 'magmoms': None,
1430 'name': 'NCCN (cyanogen)',
1431 'positions': [[0.0, 0.0, 1.875875],
1432 [0.0, 0.0, 0.690573],
1433 [0.0, 0.0, -0.690573],
1434 [0.0, 0.0, -1.875875]],
1435 'symbols': 'NCCN',
1436 'thermal correction': 2.9336},
1437 'NF3': {'CAS No.': 7783542,
1438 'ZPE': 6.4477,
1439 'charges': None,
1440 'database': 'G2-2',
1441 'description': 'NF3, C3v symm.',
1442 'enthalpy': -31.6,
1443 'magmoms': None,
1444 'name': 'NF_3',
1445 'positions': [[0.0, 0.0, 0.489672],
1446 [0.0, 1.238218, -0.126952],
1447 [1.072328, -0.619109, -0.126952],
1448 [-1.072328, -0.619109, -0.126952]],
1449 'symbols': 'NFFF',
1450 'thermal correction': 2.8301},
1451 'NO2': {'CAS No.': 10102440,
1452 'ZPE': 5.4631,
1453 'charges': None,
1454 'database': 'G2-2',
1455 'description': 'NO2 radical, C2v symm, 2-A1.',
1456 'enthalpy': 7.9,
1457 'magmoms': [1.0, 0.0, 0.0],
1458 'name': 'NO_2',
1459 'positions': [[0.0, 0.0, 0.332273],
1460 [0.0, 1.118122, -0.14537],
1461 [0.0, -1.118122, -0.14537]],
1462 'symbols': 'NOO',
1463 'thermal correction': 2.4366},
1464 'O': {'CAS No.': 17778802,
1465 'charges': None,
1466 'database': 'G2-1',
1467 'description': 'O atom',
1468 'enthalpy': 58.99,
1469 'ionization energy': 13.62,
1470 'magmoms': [2.0],
1471 'name': 'Oxygen',
1472 'positions': [[0.0, 0.0, 0.0]],
1473 'symbols': 'O',
1474 'thermal correction': 1.04},
1475 'O3': {'CAS No.': 10028156,
1476 'ZPE': 4.6178,
1477 'charges': None,
1478 'database': 'G2-2',
1479 'description': 'O3 (Ozone), C2v symm.',
1480 'enthalpy': 34.1,
1481 'magmoms': None,
1482 'name': 'O_3',
1483 'positions': [[0.0, 1.10381, -0.228542],
1484 [0.0, 0.0, 0.457084],
1485 [0.0, -1.10381, -0.228542]],
1486 'symbols': 'OOO',
1487 'thermal correction': 2.4479},
1488 'OCHCHO': {'CAS No.': 107222,
1489 'ZPE': 22.8426,
1490 'charges': None,
1491 'database': 'G2-2',
1492 'description': 'Glyoxal (O=CH-CH=O). Trans, C2h symm.',
1493 'enthalpy': -50.7,
1494 'magmoms': None,
1495 'name': 'HCOCOH (Oxalaldehyde)',
1496 'positions': [[0.0, 0.75643, 0.0],
1497 [0.0, -0.75643, 0.0],
1498 [1.04609, 1.389916, 0.0],
1499 [-0.99994, 1.228191, 0.0],
1500 [-1.04609, -1.389916, 0.0],
1501 [0.99994, -1.228191, 0.0]],
1502 'symbols': 'CCOHOH',
1503 'thermal correction': 3.2518},
1504 'OCS': {'CAS No.': 463581,
1505 'ZPE': 5.7706,
1506 'charges': None,
1507 'database': 'G2-2',
1508 'description': 'O=C=S, Linear, C*v symm.',
1509 'enthalpy': -33.1,
1510 'magmoms': None,
1511 'name': 'COS',
1512 'positions': [[0.0, 0.0, -1.699243],
1513 [0.0, 0.0, -0.520492],
1514 [0.0, 0.0, 1.044806]],
1515 'symbols': 'OCS',
1516 'thermal correction': 2.3663},
1517 'P': {'CAS No.': 7723140,
1518 'charges': None,
1519 'database': 'G2-1',
1520 'description': 'P atom',
1521 'enthalpy': 75.42,
1522 'ionization energy': 10.49,
1523 'magmoms': [3.0],
1524 'name': 'Phosphorus',
1525 'positions': [[0.0, 0.0, 0.0]],
1526 'symbols': 'P',
1527 'thermal correction': 1.28},
1528 'PF3': {'CAS No.': 7783553,
1529 'ZPE': 5.2981,
1530 'charges': None,
1531 'database': 'G2-2',
1532 'description': 'PF3, C3v symm.',
1533 'enthalpy': -229.1,
1534 'magmoms': None,
1535 'name': 'PF_3',
1536 'positions': [[0.0, 0.0, 0.506767],
1537 [0.0, 1.383861, -0.281537],
1538 [1.198459, -0.691931, -0.281537],
1539 [-1.198459, -0.691931, -0.281537]],
1540 'symbols': 'PFFF',
1541 'thermal correction': 3.1288},
1542 'S': {'CAS No.': 7704349,
1543 'charges': None,
1544 'database': 'G2-1',
1545 'description': 'S atom',
1546 'enthalpy': 65.66,
1547 'ionization energy': 10.36,
1548 'magmoms': [2.0],
1549 'name': 'Sulfur',
1550 'positions': [[0.0, 0.0, 0.0]],
1551 'symbols': 'S',
1552 'thermal correction': 1.05},
1553 'SH': {'CAS No.': 13940211,
1554 'ZPE': 3.7625,
1555 'charges': None,
1556 'database': 'G2-2',
1557 'description': 'SH radical, C*v symm.',
1558 'enthalpy': 34.2,
1559 'magmoms': [1.0, 0.0],
1560 'name': 'HS',
1561 'positions': [[0.0, 0.0, 0.079083], [0.0, 0.0, -1.26533]],
1562 'symbols': 'SH',
1563 'thermal correction': 2.0739},
1564 'Si': {'CAS No.': 7440213,
1565 'charges': None,
1566 'database': 'G2-1',
1567 'description': 'Si atom',
1568 'enthalpy': 106.6,
1569 'ionization energy': 8.15,
1570 'magmoms': [2.0],
1571 'name': 'Silicon',
1572 'positions': [[0.0, 0.0, 0.0]],
1573 'symbols': 'Si',
1574 'thermal correction': 0.76},
1575 'SiCl4': {'CAS No.': 10026047,
1576 'ZPE': 4.4396,
1577 'charges': None,
1578 'database': 'G2-2',
1579 'description': 'SiCl4, Td symm.',
1580 'enthalpy': -158.4,
1581 'magmoms': None,
1582 'name': 'SiCl_4 (Silane, tetrachloro-)',
1583 'positions': [[0.0, 0.0, 0.0],
1584 [1.169349, 1.169349, 1.169349],
1585 [-1.169349, -1.169349, 1.169349],
1586 [1.169349, -1.169349, -1.169349],
1587 [-1.169349, 1.169349, -1.169349]],
1588 'symbols': 'SiClClClCl',
1589 'thermal correction': 4.7182},
1590 'SiF4': {'CAS No.': 7783611,
1591 'ZPE': 7.8771,
1592 'charges': None,
1593 'database': 'G2-2',
1594 'description': 'SiF4, Td symm.',
1595 'enthalpy': -386.0,
1596 'magmoms': None,
1597 'name': 'SiF_4',
1598 'positions': [[0.0, 0.0, 0.0],
1599 [0.912806, 0.912806, 0.912806],
1600 [-0.912806, -0.912806, 0.912806],
1601 [-0.912806, 0.912806, -0.912806],
1602 [0.912806, -0.912806, -0.912806]],
1603 'symbols': 'SiFFFF',
1604 'thermal correction': 3.7054},
1605 'bicyclobutane': {'CAS No.': 157335,
1606 'ZPE': 53.3527,
1607 'charges': None,
1608 'database': 'G2-2',
1609 'description': 'Bicyclo[1.1.0]butane (C4H6), C2v symm.',
1610 'enthalpy': 51.9,
1611 'magmoms': None,
1612 'name': 'C_4H_6 (bicyclobutane)',
1613 'positions': [[0.0, 1.131343, 0.310424],
1614 [0.0, -1.131343, 0.310424],
1615 [0.747952, 0.0, -0.311812],
1616 [-0.747952, 0.0, -0.311812],
1617 [0.0, 1.237033, 1.397617],
1618 [0.0, 2.077375, -0.227668],
1619 [0.0, -1.237033, 1.397617],
1620 [0.0, -2.077375, -0.227668],
1621 [1.41441, 0.0, -1.161626],
1622 [-1.41441, 0.0, -1.161626]],
1623 'symbols': 'CCCCHHHHHH',
1624 'thermal correction': 2.9637},
1625 'butadiene': {'CAS No.': 106990,
1626 'ZPE': 52.6273,
1627 'charges': None,
1628 'database': 'G2-2',
1629 'description': 'Trans-1,3-butadiene (C4H6), C2h symm.',
1630 'enthalpy': 26.3,
1631 'magmoms': None,
1632 'name': 'CH_2CHCHCH_2 (butadiene)',
1633 'positions': [[0.605711, 1.74655, 0.0],
1634 [0.605711, 0.404083, 0.0],
1635 [-0.605711, -0.404083, 0.0],
1636 [-0.605711, -1.74655, 0.0],
1637 [1.527617, 2.317443, 0.0],
1638 [-0.321132, 2.313116, 0.0],
1639 [1.553503, -0.13364, 0.0],
1640 [-1.553503, 0.13364, 0.0],
1641 [0.321132, -2.313116, 0.0],
1642 [-1.527617, -2.317443, 0.0]],
1643 'symbols': 'CCCCHHHHHH',
1644 'thermal correction': 3.5341},
1645 'cyclobutane': {'CAS No.': 287230,
1646 'ZPE': 68.3314,
1647 'charges': None,
1648 'database': 'G2-2',
1649 'description': 'Cyclobutane (C4H8), D2d symm.',
1650 'enthalpy': 6.8,
1651 'magmoms': None,
1652 'name': 'C_4H_8 (cyclobutane)',
1653 'positions': [[0.0, 1.071142, 0.147626],
1654 [0.0, -1.071142, 0.147626],
1655 [-1.071142, 0.0, -0.147626],
1656 [1.071142, 0.0, -0.147626],
1657 [0.0, 1.986858, -0.450077],
1658 [0.0, 1.342921, 1.20752],
1659 [0.0, -1.986858, -0.450077],
1660 [0.0, -1.342921, 1.20752],
1661 [-1.986858, 0.0, 0.450077],
1662 [-1.342921, 0.0, -1.20752],
1663 [1.986858, 0.0, 0.450077],
1664 [1.342921, 0.0, -1.20752]],
1665 'symbols': 'CCCCHHHHHHHH',
1666 'thermal correction': 3.231},
1667 'cyclobutene': {'CAS No.': 822355,
1668 'ZPE': 53.4105,
1669 'charges': None,
1670 'database': 'G2-2',
1671 'description': 'Cyclobutene (C4H6), C2v symm.',
1672 'enthalpy': 37.4,
1673 'magmoms': None,
1674 'name': 'C_4H_6 (cyclobutene)',
1675 'positions': [[0.0, -0.672762, 0.811217],
1676 [0.0, 0.672762, 0.811217],
1677 [0.0, -0.78198, -0.696648],
1678 [0.0, 0.78198, -0.696648],
1679 [0.0, -1.422393, 1.597763],
1680 [0.0, 1.422393, 1.597763],
1681 [-0.88931, -1.239242, -1.142591],
1682 [0.88931, -1.239242, -1.142591],
1683 [0.88931, 1.239242, -1.142591],
1684 [-0.88931, 1.239242, -1.142591]],
1685 'symbols': 'CCCCHHHHHH',
1686 'thermal correction': 3.0108},
1687 'isobutane': {'CAS No.': 75285,
1688 'ZPE': 81.105,
1689 'charges': None,
1690 'database': 'G2-2',
1691 'description': 'Isobutane (C4H10), C3v symm.',
1692 'enthalpy': -32.1,
1693 'magmoms': None,
1694 'name': 'C_4H_{10} (isobutane)',
1695 'positions': [[0.0, 0.0, 0.376949],
1696 [0.0, 0.0, 1.475269],
1697 [0.0, 1.45029, -0.096234],
1698 [0.0, 1.493997, -1.190847],
1699 [-0.885482, 1.984695, 0.261297],
1700 [0.885482, 1.984695, 0.261297],
1701 [1.255988, -0.725145, -0.096234],
1702 [1.293839, -0.746998, -1.190847],
1703 [2.161537, -0.225498, 0.261297],
1704 [1.276055, -1.759198, 0.261297],
1705 [-1.255988, -0.725145, -0.096234],
1706 [-1.293839, -0.746998, -1.190847],
1707 [-1.276055, -1.759198, 0.261297],
1708 [-2.161537, -0.225498, 0.261297]],
1709 'symbols': 'CHCHHHCHHHCHHH',
1710 'thermal correction': 4.2282},
1711 'isobutene': {'CAS No.': 115117,
1712 'ZPE': 66.5693,
1713 'charges': None,
1714 'database': 'G2-2',
1715 'description': 'Isobutene (C4H8), Single bonds trans, C2v symm.',
1716 'enthalpy': -4.0,
1717 'magmoms': None,
1718 'name': 'C_4H_8 (1-Propene, 2-methyl-)',
1719 'positions': [[0.0, 0.0, 1.458807],
1720 [0.0, 0.0, 0.119588],
1721 [0.0, 0.924302, 2.028409],
1722 [0.0, -0.924302, 2.028409],
1723 [0.0, 1.272683, -0.678803],
1724 [0.0, 2.153042, -0.031588],
1725 [0.880211, 1.323542, -1.329592],
1726 [-0.880211, 1.323542, -1.329592],
1727 [0.0, -1.272683, -0.678803],
1728 [0.0, -2.153042, -0.031588],
1729 [-0.880211, -1.323542, -1.329592],
1730 [0.880211, -1.323542, -1.329592]],
1731 'symbols': 'CCHHCHHHCHHH',
1732 'thermal correction': 3.9495},
1733 'methylenecyclopropane': {'CAS No.': 6142730,
1734 'ZPE': 52.623,
1735 'charges': None,
1736 'database': 'G2-2',
1737 'description': 'Methylenecyclopropane (C4H6), C2v symm.',
1738 'enthalpy': 47.9,
1739 'magmoms': None,
1740 'name': 'C_4H_6 (methylene cyclopropane)',
1741 'positions': [[0.0, 0.0, 0.315026],
1742 [0.0, -0.76792, -0.932032],
1743 [0.0, 0.76792, -0.932032],
1744 [0.0, 0.0, 1.640027],
1745 [-0.912794, -1.271789, -1.239303],
1746 [0.912794, -1.271789, -1.239303],
1747 [0.912794, 1.271789, -1.239303],
1748 [-0.912794, 1.271789, -1.239303],
1749 [0.0, -0.926908, 2.20564],
1750 [0.0, 0.926908, 2.20564]],
1751 'symbols': 'CCCCHHHHHH',
1752 'thermal correction': 3.2881},
1753 'trans-butane': {'CAS No.': 106978,
1754 'ZPE': 81.398,
1755 'charges': None,
1756 'database': 'G2-2',
1757 'description': 'Trans-butane (C4H10), C2h symm.',
1758 'enthalpy': -30.0,
1759 'magmoms': None,
1760 'name': 'C_4H_{10} (Butane)',
1761 'positions': [[0.702581, 1.820873, 0.0],
1762 [0.702581, 0.296325, 0.0],
1763 [-0.702581, -0.296325, 0.0],
1764 [-0.702581, -1.820873, 0.0],
1765 [1.719809, 2.22234, 0.0],
1766 [-1.719809, -2.22234, 0.0],
1767 [0.188154, 2.210362, 0.883614],
1768 [0.188154, 2.210362, -0.883614],
1769 [-0.188154, -2.210362, 0.883614],
1770 [-0.188154, -2.210362, -0.883614],
1771 [1.247707, -0.07266, -0.877569],
1772 [1.247707, -0.07266, 0.877569],
1773 [-1.247707, 0.07266, -0.877569],
1774 [-1.247707, 0.07266, 0.877569]],
1775 'symbols': 'CCCCHHHHHHHHHH',
1776 'thermal correction': 4.2633}}
1779# all constituent atoms
1780atoms_g22: List[str] = []
1781for f in data:
1782 s = Atoms(symbols=data[f]['symbols'], # type: ignore[index]
1783 positions=data[f]['positions']) # type: ignore[index]
1784 atoms_g22.extend(a.symbol for a in s)
1785# unique atoms
1786atoms_g22 = list(set(atoms_g22))
1788# add remaining atoms from G2_1
1790for a in atoms_g22:
1791 if a not in data:
1792 data[a] = data1[a]