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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"""
31from ase.atoms import Atoms
33atom_names = ['H','B','C','N','O','F','Al','Si','S','Cl']
35molecule_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','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']
37data = {
38 '2-butyne': {'CAS No.': 503173,
39 'ZPE': 51.8731,
40 'charges': None,
41 'database': 'G2-2',
42 'description': 'Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).',
43 'enthalpy': 34.8,
44 'magmoms': None,
45 'name': 'C_4H_6 (2-butyne)',
46 'positions': [[0.0, 0.0, 2.071955],
47 [0.0, 0.0, 0.60997],
48 [0.0, 0.0, -0.60997],
49 [0.0, 0.0, -2.071955],
50 [0.0, 1.020696, 2.464562],
51 [-0.883949, -0.510348, 2.464562],
52 [0.883949, -0.510348, 2.464562],
53 [0.0, 1.020696, -2.464562],
54 [0.883949, -0.510348, -2.464562],
55 [-0.883949, -0.510348, -2.464562]],
56 'symbols': 'CCCCHHHHHH',
57 'thermal correction': 4.2344},
58 'Al': {'CAS No.': 7429905,
59 'charges': None,
60 'database': 'G2-2',
61 'description': 'Al atom',
62 'enthalpy': 78.23,
63 'ionization energy': 5.99,
64 'magmoms': [1.0],
65 'name': 'Aluminium',
66 'positions': [[0.0, 0.0, 0.0]],
67 'symbols': 'Al',
68 'thermal correction': 1.08},
69 'AlCl3': {'CAS No.': 7446700,
70 'ZPE': 2.9687,
71 'charges': None,
72 'database': 'G2-2',
73 'description': 'AlCl3, Planar D3h symm.',
74 'enthalpy': -139.7,
75 'magmoms': None,
76 'name': 'AlCl_3',
77 'positions': [[0.0, 0.0, 0.0],
78 [0.0, 2.069041, 0.0],
79 [1.791842, -1.03452, 0.0],
80 [-1.791842, -1.03452, 0.0]],
81 'symbols': 'AlClClCl',
82 'thermal correction': 3.9464},
83 'AlF3': {'CAS No.': 7784181,
84 'ZPE': 4.8645,
85 'charges': None,
86 'database': 'G2-2',
87 'description': 'AlF3, Planar D3h symm.',
88 'enthalpy': -289.0,
89 'magmoms': None,
90 'name': 'AlF_3',
91 'positions': [[0.0, 0.0, 0.0],
92 [0.0, 1.64472, 0.0],
93 [1.424369, -0.82236, 0.0],
94 [-1.424369, -0.82236, 0.0]],
95 'symbols': 'AlFFF',
96 'thermal correction': 3.3986},
97 'B': {'CAS No.': 7440428,
98 'charges': None,
99 'database': 'G2-2',
100 'description': 'B atom',
101 'enthalpy': 136.2,
102 'ionization energy': 8.3,
103 'magmoms': [1.0],
104 'name': 'Boron',
105 'positions': [[0.0, 0.0, 0.0]],
106 'symbols': 'B',
107 'thermal correction': 0.29},
108 'BCl3': {'CAS No.': 10294345,
109 'ZPE': 4.6536,
110 'charges': None,
111 'database': 'G2-2',
112 'description': 'BCl3, Planar D3h symm.',
113 'enthalpy': -96.3,
114 'magmoms': None,
115 'name': 'BCl_3',
116 'positions': [[0.0, 0.0, 0.0],
117 [0.0, 1.735352, 0.0],
118 [1.502859, -0.867676, 0.0],
119 [-1.502859, -0.867676, 0.0]],
120 'symbols': 'BClClCl',
121 'thermal correction': 3.3729},
122 'BF3': {'CAS No.': 7637072,
123 'ZPE': 7.8257,
124 'charges': None,
125 'database': 'G2-2',
126 'description': 'BF3, Planar D3h symm.',
127 'enthalpy': -271.4,
128 'magmoms': None,
129 'name': 'BF_3',
130 'positions': [[0.0, 0.0, 0.0],
131 [0.0, 1.32176, 0.0],
132 [1.144678, -0.66088, 0.0],
133 [-1.144678, -0.66088, 0.0]],
134 'symbols': 'BFFF',
135 'thermal correction': 2.7893},
136 'C': {'CAS No.': 7440440,
137 'charges': None,
138 'database': 'G2-1',
139 'description': 'C atom',
140 'enthalpy': 169.98,
141 'ionization energy': 11.26,
142 'magmoms': [2.0],
143 'name': 'Carbon',
144 'positions': [[0.0, 0.0, 0.0]],
145 'symbols': 'C',
146 'thermal correction': 0.25},
147 'C2Cl4': {'CAS No.': 127184,
148 'ZPE': 9.4628,
149 'charges': None,
150 'database': 'G2-2',
151 'description': 'C2Cl4 (Cl2C=CCl2), D2h symm.',
152 'enthalpy': -3.0,
153 'magmoms': None,
154 'name': 'C_2Cl_4',
155 'positions': [[0.0, 0.0, 0.675402],
156 [0.0, 0.0, -0.675402],
157 [0.0, 1.448939, 1.589701],
158 [0.0, -1.448939, 1.589701],
159 [0.0, -1.448939, -1.589701],
160 [0.0, 1.448939, -1.589701]],
161 'symbols': 'CCClClClCl',
162 'thermal correction': 4.7132},
163 'C2F4': {'CAS No.': 116143,
164 'ZPE': 13.4118,
165 'charges': None,
166 'database': 'G2-2',
167 'description': 'C2F4 (F2C=CF2), D2H symm.',
168 'enthalpy': -157.4,
169 'magmoms': None,
170 'name': 'C_2F_4',
171 'positions': [[0.0, 0.0, 0.66323],
172 [0.0, 0.0, -0.66323],
173 [0.0, 1.112665, 1.385652],
174 [0.0, -1.112665, 1.385652],
175 [0.0, 1.112665, -1.385652],
176 [0.0, -1.112665, -1.385652]],
177 'symbols': 'CCFFFF',
178 'thermal correction': 3.9037},
179 'C2H3': {'CAS No.': 2669898,
180 'ZPE': 22.5747,
181 'charges': None,
182 'database': 'G2-2',
183 'description': "C2H3 radical, Cs symm, 2-A'.",
184 'enthalpy': 71.6,
185 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
186 'name': 'C_2H_3 (2A)(vinyl)',
187 'positions': [[0.049798, -0.576272, 0.0],
188 [0.049798, 0.710988, 0.0],
189 [-0.87675, -1.151844, 0.0],
190 [0.969183, -1.154639, 0.0],
191 [-0.690013, 1.498185, 0.0]],
192 'symbols': 'CCHHH',
193 'thermal correction': 2.5483},
194 'C2H5': {'CAS No.': 2025561,
195 'ZPE': 36.5675,
196 'charges': None,
197 'database': 'G2-2',
198 'description': "C2H5 radical, Staggered, Cs symm, 2-A'.",
199 'enthalpy': 28.9,
200 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
201 'name': 'C_2H_5 (2A)',
202 'positions': [[-0.014359, -0.694617, 0.0],
203 [-0.014359, 0.794473, 0.0],
204 [1.006101, -1.104042, 0.0],
205 [-0.517037, -1.093613, 0.884839],
206 [-0.517037, -1.093613, -0.884839],
207 [0.100137, 1.346065, 0.923705],
208 [0.100137, 1.346065, -0.923705]],
209 'symbols': 'CCHHHHH',
210 'thermal correction': 3.0942},
211 'C2H6CHOH': {'CAS No.': 67630,
212 'ZPE': 66.5612,
213 'charges': None,
214 'database': 'G2-2',
215 'description': 'Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.',
216 'enthalpy': -65.2,
217 'magmoms': None,
218 'name': '(CH_3)_2CHOH (isopropanol)',
219 'positions': [[0.027191, 1.363691, -0.167516],
220 [-0.000926, 0.036459, 0.370128],
221 [0.859465, 1.775647, 0.121307],
222 [0.007371, 0.082145, 1.470506],
223 [-1.313275, -0.563514, -0.088979],
224 [1.200721, -0.76448, -0.10492],
225 [-1.334005, -0.607253, -1.181009],
226 [1.202843, -0.807817, -1.197189],
227 [-2.147812, 0.054993, 0.247676],
228 [2.136462, -0.299324, 0.223164],
229 [-1.438709, -1.574275, 0.30834],
230 [1.177736, -1.784436, 0.289967]],
231 'symbols': 'OCHHCCHHHHHH',
232 'thermal correction': 4.0732},
233 'C2H6NH': {'CAS No.': 124403,
234 'ZPE': 57.0287,
235 'charges': None,
236 'database': 'G2-2',
237 'description': 'Dimethylamine, (CH3)2NH, Cs symm.',
238 'enthalpy': -4.4,
239 'magmoms': None,
240 'name': '(CH_3)_2NH (dimethylamine)',
241 'positions': [[-0.02753, -0.224702, 1.20488],
242 [-0.02753, 0.59247, 0.0],
243 [-0.02753, -0.224702, -1.20488],
244 [0.791501, -0.962742, 1.248506],
245 [0.039598, 0.421182, 2.083405],
246 [-0.97222, -0.772987, 1.26175],
247 [0.805303, 1.17822, 0.0],
248 [0.791501, -0.962742, -1.248506],
249 [0.039598, 0.421182, -2.083405],
250 [-0.97222, -0.772987, -1.26175]],
251 'symbols': 'CNCHHHHHHH',
252 'thermal correction': 3.376},
253 'C2H6SO': {'CAS No.': 67685,
254 'ZPE': 48.8479,
255 'charges': None,
256 'database': 'G2-2',
257 'description': 'Dimethylsulfoxide (CH3)2SO, Cs symm.',
258 'enthalpy': -36.2,
259 'magmoms': None,
260 'name': '(CH_3)_2SO (dimethyl sulfoxide)',
261 'positions': [[2e-06, 0.231838, -0.438643],
262 [2e-05, 1.500742, 0.379819],
263 [1.339528, -0.809022, 0.180717],
264 [-1.339548, -0.808992, 0.180718],
265 [1.255835, -0.896385, 1.266825],
266 [-2.279404, -0.313924, -0.068674],
267 [1.304407, -1.793327, -0.292589],
268 [2.279395, -0.313974, -0.068674],
269 [-1.304447, -1.793298, -0.292587],
270 [-1.255857, -0.896355, 1.266826]],
271 'symbols': 'SOCCHHHHHH',
272 'thermal correction': 4.1905},
273 'C3H4_C2v': {'CAS No.': 2781853,
274 'ZPE': 34.7603,
275 'charges': None,
276 'database': 'G2-2',
277 'description': 'Cyclopropene (C3H4), C2v symm.',
278 'enthalpy': 66.2,
279 'magmoms': None,
280 'name': 'C_3H_4 (cyclopropene)',
281 'positions': [[0.0, 0.0, 0.858299],
282 [0.0, -0.650545, -0.498802],
283 [0.0, 0.650545, -0.498802],
284 [0.912438, 0.0, 1.456387],
285 [-0.912438, 0.0, 1.456387],
286 [0.0, -1.584098, -1.038469],
287 [0.0, 1.584098, -1.038469]],
288 'symbols': 'CCCHHHH',
289 'thermal correction': 2.6763},
290 'C3H4_C3v': {'CAS No.': 74997,
291 'ZPE': 34.2614,
292 'charges': None,
293 'database': 'G2-2',
294 'description': 'Propyne (C3H4), C3v symm.',
295 'enthalpy': 44.2,
296 'magmoms': None,
297 'name': 'CH_3CCH (propyne)',
298 'positions': [[0.0, 0.0, 0.214947],
299 [0.0, 0.0, 1.43313],
300 [0.0, 0.0, -1.246476],
301 [0.0, 0.0, 2.498887],
302 [0.0, 1.021145, -1.636167],
303 [0.884337, -0.510572, -1.636167],
304 [-0.884337, -0.510572, -1.636167]],
305 'symbols': 'CCCHHHH',
306 'thermal correction': 3.1193},
307 'C3H4_D2d': {'CAS No.': 463490,
308 'ZPE': 34.1189,
309 'charges': None,
310 'database': 'G2-2',
311 'description': 'Allene (C3H4), D2d symm.',
312 'enthalpy': 45.5,
313 'magmoms': None,
314 'name': 'CH_2:C:CH_2 (allene)',
315 'positions': [[0.0, 0.0, 0.0],
316 [0.0, 0.0, 1.31119],
317 [0.0, 0.0, -1.31119],
318 [0.0, 0.926778, 1.876642],
319 [0.0, -0.926778, 1.876642],
320 [0.926778, 0.0, -1.876642],
321 [-0.926778, 0.0, -1.876642]],
322 'symbols': 'CCCHHHH',
323 'thermal correction': 2.9744},
324 'C3H6_Cs': {'CAS No.': 115071,
325 'ZPE': 49.1836,
326 'charges': None,
327 'database': 'G2-2',
328 'description': 'Propene (C3H6), Cs symm.',
329 'enthalpy': 4.8,
330 'magmoms': None,
331 'name': 'CH_3CH:CH_2 (propylene)',
332 'positions': [[1.29129, 0.133682, 0.0],
333 [0.0, 0.479159, 0.0],
334 [1.60116, -0.90742, 0.0],
335 [2.0808, 0.877337, 0.0],
336 [-0.263221, 1.536098, 0.0],
337 [-1.139757, -0.492341, 0.0],
338 [-0.776859, -1.523291, 0.0],
339 [-1.77554, -0.352861, 0.88042],
340 [-1.77554, -0.352861, -0.88042]],
341 'symbols': 'CCHHHCHHH',
342 'thermal correction': 3.1727},
343 'C3H6_D3h': {'CAS No.': 75194,
344 'ZPE': 50.2121,
345 'charges': None,
346 'database': 'G2-2',
347 'description': 'Cyclopropane (C3H6), D3h symm.',
348 'enthalpy': 12.7,
349 'magmoms': None,
350 'name': 'C_3H_6 (cyclopropane)',
351 'positions': [[0.0, 0.866998, 0.0],
352 [0.750842, -0.433499, 0.0],
353 [-0.750842, -0.433499, 0.0],
354 [0.0, 1.455762, 0.910526],
355 [0.0, 1.455762, -0.910526],
356 [1.260727, -0.727881, -0.910526],
357 [1.260727, -0.727881, 0.910526],
358 [-1.260727, -0.727881, 0.910526],
359 [-1.260727, -0.727881, -0.910526]],
360 'symbols': 'CCCHHHHHH',
361 'thermal correction': 2.7272},
362 'C3H7': {'CAS No.': 2025550,
363 'ZPE': 54.2928,
364 'charges': None,
365 'database': 'G2-2',
366 'description': "(CH3)2CH radical, Cs symm, 2-A'.",
367 'enthalpy': 21.5,
368 'magmoms': [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
369 'name': '(CH_3)_2CH (2A)',
370 'positions': [[0.014223, 0.54385, 0.0],
371 [0.014223, -0.199742, 1.291572],
372 [0.014223, -0.199742, -1.291572],
373 [-0.32289, 1.575329, 0.0],
374 [0.221417, 0.459174, 2.138477],
375 [0.221417, 0.459174, -2.138477],
376 [-0.955157, -0.684629, 1.484633],
377 [0.767181, -0.995308, 1.286239],
378 [0.767181, -0.995308, -1.286239],
379 [-0.955157, -0.684629, -1.484633]],
380 'symbols': 'CCCHHHHHHH',
381 'thermal correction': 3.8435},
382 'C3H7Cl': {'CAS No.': 540545,
383 'ZPE': 58.6696,
384 'charges': None,
385 'database': 'G2-2',
386 'description': 'Propyl chloride (CH3CH2CH2Cl), Cs symm.',
387 'enthalpy': -31.5,
388 'magmoms': None,
389 'name': 'CH_3CH_2CH_2Cl (propyl chloride)',
390 'positions': [[0.892629, -0.642344, 0.0],
391 [2.365587, -0.245168, 0.0],
392 [0.0, 0.582921, 0.0],
393 [0.663731, -1.252117, 0.879201],
394 [0.663731, -1.252117, -0.879201],
395 [3.005476, -1.130924, 0.0],
396 [-1.73281, 0.139743, 0.0],
397 [2.614882, 0.347704, -0.88473],
398 [2.614882, 0.347704, 0.88473],
399 [0.172881, 1.195836, 0.88646],
400 [0.172881, 1.195836, -0.88646]],
401 'symbols': 'CCCHHHClHHHH',
402 'thermal correction': 3.9885},
403 'C3H8': {'CAS No.': 74986,
404 'ZPE': 63.8008,
405 'charges': None,
406 'database': 'G2-2',
407 'description': 'Propane (C3H8), C2v symm.',
408 'enthalpy': -25.0,
409 'magmoms': None,
410 'name': 'C_3H_8 (propane)',
411 'positions': [[0.0, 0.0, 0.587716],
412 [0.0, 1.266857, -0.260186],
413 [0.0, -1.266857, -0.260186],
414 [-0.876898, 0.0, 1.244713],
415 [0.876898, 0.0, 1.244713],
416 [0.0, 2.16615, 0.362066],
417 [0.0, -2.16615, 0.362066],
418 [0.883619, 1.304234, -0.904405],
419 [-0.883619, 1.304234, -0.904405],
420 [-0.883619, -1.304234, -0.904405],
421 [0.883619, -1.304234, -0.904405]],
422 'symbols': 'CCCHHHHHHHH',
423 'thermal correction': 3.4632},
424 'C3H9C': {'CAS No.': 1605738,
425 'ZPE': 71.7833,
426 'charges': None,
427 'database': 'G2-2',
428 'description': 't-Butyl radical, (CH3)3C, C3v symm.',
429 'enthalpy': 12.3,
430 'magmoms': [1.0,
431 0.0,
432 0.0,
433 0.0,
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 'name': '(CH_3)_3C (t-butyl radical)',
444 'positions': [[0.0, 0.0, 0.191929],
445 [0.0, 1.478187, -0.020866],
446 [1.280147, -0.739093, -0.020866],
447 [-1.280147, -0.739093, -0.020866],
448 [0.0, 1.731496, -1.093792],
449 [-0.887043, 1.945769, 0.417565],
450 [0.887043, 1.945769, 0.417565],
451 [1.49952, -0.865748, -1.093792],
452 [2.128607, -0.204683, 0.417565],
453 [1.241564, -1.741086, 0.417565],
454 [-1.49952, -0.865748, -1.093792],
455 [-1.241564, -1.741086, 0.417565],
456 [-2.128607, -0.204683, 0.417565]],
457 'symbols': 'CCCCHHHHHHHHH',
458 'thermal correction': 4.6662},
459 'C3H9N': {'CAS No.': 75503,
460 'ZPE': 74.1584,
461 'charges': None,
462 'database': 'G2-2',
463 'description': 'Trimethyl Amine, (CH3)3N, C3v symm.',
464 'enthalpy': -5.7,
465 'magmoms': None,
466 'name': '(CH_3)_3N (trimethylamine)',
467 'positions': [[0.0, 0.0, 0.395846],
468 [0.0, 1.378021, -0.065175],
469 [1.193401, -0.689011, -0.065175],
470 [-1.193401, -0.689011, -0.065175],
471 [0.0, 1.461142, -1.167899],
472 [0.886156, 1.891052, 0.317655],
473 [-0.886156, 1.891052, 0.317655],
474 [1.265386, -0.730571, -1.167899],
475 [1.194621, -1.71296, 0.317655],
476 [2.080777, -0.178092, 0.317655],
477 [-1.265386, -0.730571, -1.167899],
478 [-2.080777, -0.178092, 0.317655],
479 [-1.194621, -1.71296, 0.317655]],
480 'symbols': 'NCCCHHHHHHHHH',
481 'thermal correction': 4.0631},
482 'C4H4NH': {'CAS No.': 109977,
483 'ZPE': 50.9688,
484 'charges': None,
485 'database': 'G2-2',
486 'description': 'Pyrrole (Planar cyclic C4H4NH), C2v symm.',
487 'enthalpy': 25.9,
488 'magmoms': None,
489 'name': 'C_4H_5N (pyrrole)',
490 'positions': [[0.0, 0.0, 2.129296],
491 [0.0, 0.0, 1.118684],
492 [0.0, 1.124516, 0.333565],
493 [0.0, -1.124516, 0.333565],
494 [0.0, 0.708407, -0.983807],
495 [0.0, -0.708407, -0.983807],
496 [0.0, 2.112872, 0.770496],
497 [0.0, -2.112872, 0.770496],
498 [0.0, 1.357252, -1.849085],
499 [0.0, -1.357252, -1.849085]],
500 'symbols': 'HNCCCCHHHH',
501 'thermal correction': 3.1156},
502 'C4H4O': {'CAS No.': 110009,
503 'ZPE': 43.2116,
504 'charges': None,
505 'database': 'G2-2',
506 'description': 'Furan (cyclic C4H4O), C2v symm.',
507 'enthalpy': -8.3,
508 'magmoms': None,
509 'name': 'C_4H_4O (furan)',
510 'positions': [[0.0, 0.0, 1.163339],
511 [0.0, 1.0947, 0.348039],
512 [0.0, -1.0947, 0.348039],
513 [0.0, 0.7132, -0.962161],
514 [0.0, -0.7132, -0.962161],
515 [0.0, 2.049359, 0.851113],
516 [0.0, -2.049359, 0.851113],
517 [0.0, 1.370828, -1.819738],
518 [0.0, -1.370828, -1.819738]],
519 'symbols': 'OCCCCHHHH',
520 'thermal correction': 2.948},
521 'C4H4S': {'CAS No.': 110021,
522 'ZPE': 41.2029,
523 'charges': None,
524 'database': 'G2-2',
525 'description': 'Thiophene (cyclic C4H4S), C2v symm.',
526 'enthalpy': 27.5,
527 'magmoms': None,
528 'name': 'C_4H_4S (thiophene)',
529 'positions': [[0.0, 0.0, 1.189753],
530 [0.0, 1.233876, -0.001474],
531 [0.0, -1.233876, -0.001474],
532 [0.0, 0.709173, -1.272322],
533 [0.0, -0.709173, -1.272322],
534 [0.0, 2.275343, 0.291984],
535 [0.0, -2.275343, 0.291984],
536 [0.0, 1.321934, -2.167231],
537 [0.0, -1.321934, -2.167231]],
538 'symbols': 'SCCCCHHHH',
539 'thermal correction': 3.1702},
540 'C5H5N': {'CAS No.': 110861,
541 'ZPE': 54.823,
542 'charges': None,
543 'database': 'G2-2',
544 'description': 'Pyridine (cyclic C5H5N), C2v symm.',
545 'enthalpy': 33.6,
546 'magmoms': None,
547 'name': 'C_5H_5N (pyridine)',
548 'positions': [[0.0, 0.0, 1.424672],
549 [0.0, 0.0, -1.386178],
550 [0.0, 1.144277, 0.720306],
551 [0.0, -1.144277, 0.720306],
552 [0.0, -1.196404, -0.672917],
553 [0.0, 1.196404, -0.672917],
554 [0.0, 0.0, -2.473052],
555 [0.0, 2.060723, 1.307477],
556 [0.0, -2.060723, 1.307477],
557 [0.0, -2.155293, -1.183103],
558 [0.0, 2.155293, -1.183103]],
559 'symbols': 'NCCCCCHHHHH',
560 'thermal correction': 3.3007},
561 'C5H8': {'CAS No.': 157404,
562 'ZPE': 70.9964,
563 'charges': None,
564 'database': 'G2-2',
565 'description': 'Spiropentane (C5H8), D2d symm.',
566 'enthalpy': 44.3,
567 'magmoms': None,
568 'name': 'C_5H_8 (spiropentane)',
569 'positions': [[0.0, 0.0, 0.0],
570 [0.0, 0.762014, 1.265752],
571 [0.0, -0.762014, 1.265752],
572 [0.762014, 0.0, -1.265752],
573 [-0.762014, 0.0, -1.265752],
574 [-0.914023, 1.265075, 1.56809],
575 [0.914023, 1.265075, 1.56809],
576 [-0.914023, -1.265075, 1.56809],
577 [0.914023, -1.265075, 1.56809],
578 [1.265075, -0.914023, -1.56809],
579 [1.265075, 0.914023, -1.56809],
580 [-1.265075, -0.914023, -1.56809],
581 [-1.265075, 0.914023, -1.56809]],
582 'symbols': 'CCCCCHHHHHHHH',
583 'thermal correction': 3.7149},
584 'C6H6': {'CAS No.': 71432,
585 'ZPE': 61.9252,
586 'charges': None,
587 'database': 'G2-2',
588 'description': 'Benzene (C6H6), D6h symm.',
589 'enthalpy': 19.7,
590 'ionization energy': 9.24,
591 'magmoms': None,
592 'name': 'C_6H_6 (benzene)',
593 'positions': [[0.0, 1.395248, 0.0],
594 [1.20832, 0.697624, 0.0],
595 [1.20832, -0.697624, 0.0],
596 [0.0, -1.395248, 0.0],
597 [-1.20832, -0.697624, 0.0],
598 [-1.20832, 0.697624, 0.0],
599 [0.0, 2.48236, 0.0],
600 [2.149787, 1.24118, 0.0],
601 [2.149787, -1.24118, 0.0],
602 [0.0, -2.48236, 0.0],
603 [-2.149787, -1.24118, 0.0],
604 [-2.149787, 1.24118, 0.0]],
605 'symbols': 'CCCCCCHHHHHH',
606 'thermal correction': 3.3886,
607 'vertical ionization energy': 9.25},
608 'CCH': {'CAS No.': 2122487,
609 'ZPE': 7.8533,
610 'charges': None,
611 'database': 'G2-2',
612 'description': 'CCH radical, C*v symm.',
613 'enthalpy': 135.1,
614 'magmoms': [0.0, 1.0, 0.0],
615 'name': 'CCH(Ethynyl radical)',
616 'positions': [[0.0, 0.0, -0.462628],
617 [0.0, 0.0, 0.717162],
618 [0.0, 0.0, -1.527198]],
619 'symbols': 'CCH',
620 'thermal correction': 2.783},
621 'CCl4': {'CAS No.': 56235,
622 'ZPE': 5.7455,
623 'charges': None,
624 'database': 'G2-2',
625 'description': 'CCl4, Td symm.',
626 'enthalpy': -22.9,
627 'magmoms': None,
628 'name': 'CCl_4',
629 'positions': [[0.0, 0.0, 0.0],
630 [1.02134, 1.02134, 1.02134],
631 [-1.02134, -1.02134, 1.02134],
632 [-1.02134, 1.02134, -1.02134],
633 [1.02134, -1.02134, -1.02134]],
634 'symbols': 'CClClClCl',
635 'thermal correction': 4.1754},
636 'CF3CN': {'CAS No.': 353855,
637 'ZPE': 14.102,
638 'charges': None,
639 'database': 'G2-2',
640 'description': 'CF3CN, C3v symm.',
641 'enthalpy': -118.4,
642 'magmoms': None,
643 'name': 'CF_3CN',
644 'positions': [[0.0, 0.0, -0.32635],
645 [0.0, 0.0, 1.15083],
646 [0.0, 1.257579, -0.787225],
647 [1.089096, -0.62879, -0.787225],
648 [-1.089096, -0.62879, -0.787225],
649 [0.0, 0.0, 2.329741]],
650 'symbols': 'CCFFFN',
651 'thermal correction': 3.7996},
652 'CF4': {'CAS No.': 75730,
653 'ZPE': 10.5999,
654 'charges': None,
655 'database': 'G2-2',
656 'description': 'CF4, Td symm.',
657 'enthalpy': -223.0,
658 'magmoms': None,
659 'name': 'CF_4(Carbon tetrafluoride)',
660 'positions': [[0.0, 0.0, 0.0],
661 [0.767436, 0.767436, 0.767436],
662 [-0.767436, -0.767436, 0.767436],
663 [-0.767436, 0.767436, -0.767436],
664 [0.767436, -0.767436, -0.767436]],
665 'symbols': 'CFFFF',
666 'thermal correction': 3.0717},
667 'CH2NHCH2': {'CAS No.': 151564,
668 'ZPE': 43.3728,
669 'charges': None,
670 'database': 'G2-2',
671 'description': 'Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.',
672 'enthalpy': 30.2,
673 'magmoms': None,
674 'name': 'C_2H_4NH (aziridine)',
675 'positions': [[-0.03845, -0.397326, 0.739421],
676 [-0.03845, 0.875189, 0.0],
677 [-0.03845, -0.397326, -0.739421],
678 [0.903052, 1.268239, 0.0],
679 [-0.955661, -0.604926, 1.280047],
680 [-0.955661, -0.604926, -1.280047],
681 [0.869409, -0.708399, 1.249033],
682 [0.869409, -0.708399, -1.249033]],
683 'symbols': 'CNCHHHHH',
684 'thermal correction': 2.6399},
685 'CH2OCH2': {'CAS No.': 75218,
686 'ZPE': 35.4204,
687 'charges': None,
688 'database': 'G2-2',
689 'description': 'Oxirane (cyclic CH2-O-CH2 ring), C2v symm.',
690 'enthalpy': -12.6,
691 'magmoms': None,
692 'name': 'C_2H_4O (Oxirane)',
693 'positions': [[0.0, 0.73158, -0.375674],
694 [0.0, 0.0, 0.86095],
695 [0.0, -0.73158, -0.375674],
696 [0.919568, 1.268821, -0.594878],
697 [-0.919568, 1.268821, -0.594878],
698 [-0.919568, -1.268821, -0.594878],
699 [0.919568, -1.268821, -0.594878]],
700 'symbols': 'COCHHHH',
701 'thermal correction': 2.5816},
702 'CH2SCH2': {'CAS No.': 420122,
703 'ZPE': 33.9483,
704 'charges': None,
705 'database': 'G2-2',
706 'description': 'Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.',
707 'enthalpy': 19.6,
708 'magmoms': None,
709 'name': 'C_2H_4S (Thiirane)',
710 'positions': [[0.0, -0.739719, -0.792334],
711 [0.0, 0.0, 0.863474],
712 [0.0, 0.739719, -0.792334],
713 [-0.91394, -1.250142, -1.076894],
714 [0.91394, -1.250142, -1.076894],
715 [0.91394, 1.250142, -1.076894],
716 [-0.91394, 1.250142, -1.076894]],
717 'symbols': 'CSCHHHH',
718 'thermal correction': 2.729},
719 'CH3CH2Cl': {'CAS No.': 75003,
720 'ZPE': 41.0686,
721 'charges': None,
722 'database': 'G2-2',
723 'description': 'Ethyl chloride (CH3-CH2-Cl), Cs symm.',
724 'enthalpy': -26.8,
725 'magmoms': None,
726 'name': 'C_2H_5Cl (ethyl chloride)',
727 'positions': [[0.0, 0.807636, 0.0],
728 [1.505827, 0.647832, 0.0],
729 [-0.823553, -0.77997, 0.0],
730 [-0.344979, 1.341649, 0.885248],
731 [-0.344979, 1.341649, -0.885248],
732 [1.976903, 1.634877, 0.0],
733 [1.839246, 0.10425, 0.885398],
734 [1.839246, 0.10425, -0.885398]],
735 'symbols': 'CCClHHHHH',
736 'thermal correction': 3.1488},
737 'CH3CH2NH2': {'CAS No.': 75047,
738 'ZPE': 57.242,
739 'charges': None,
740 'database': 'G2-2',
741 'description': 'Trans-Ethylamine (CH3-CH2-NH2), Cs symm.',
742 'enthalpy': -11.3,
743 'magmoms': None,
744 'name': 'CH_3CH_2NH_2 (trans ethylamine)',
745 'positions': [[1.210014, -0.353598, 0.0],
746 [0.0, 0.575951, 0.0],
747 [-1.305351, -0.087478, 0.0],
748 [2.14931, 0.208498, 0.0],
749 [1.201796, -0.99776, 0.884909],
750 [1.201796, -0.99776, -0.884909],
751 [0.034561, 1.230963, -0.876478],
752 [0.034561, 1.230963, 0.876478],
753 [-1.372326, -0.69834, 0.813132],
754 [-1.372326, -0.69834, -0.813132]],
755 'symbols': 'CCNHHHHHHH',
756 'thermal correction': 3.3678},
757 'CH3CH2O': {'CAS No.': 2154509,
758 'ZPE': 39.444,
759 'charges': None,
760 'database': 'G2-2',
761 'description': "CH3CH2O radical, Cs symm, 2-A''.",
762 'enthalpy': -3.7,
763 'magmoms': [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
764 'name': 'CH_3CH_2O (Ethoxy radical)',
765 'positions': [[1.004757, -0.568263, 0.0],
766 [0.0, 0.588691, 0.0],
767 [-1.260062, 0.000729, 0.0],
768 [0.146956, 1.204681, 0.896529],
769 [0.146956, 1.204681, -0.896529],
770 [2.019363, -0.1641, 0.0],
771 [0.86934, -1.186832, 0.888071],
772 [0.86934, -1.186832, -0.888071]],
773 'symbols': 'CCOHHHHH',
774 'thermal correction': 3.0158},
775 'CH3CH2OCH3': {'CAS No.': 540670,
776 'ZPE': 66.6936,
777 'charges': None,
778 'database': 'G2-2',
779 'description': 'Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.',
780 'enthalpy': -51.7,
781 'magmoms': None,
782 'name': 'C_2H_5OCH_3 (Methoxyethane)',
783 'positions': [[0.006429, -0.712741, 0.0],
784 [0.0, 0.705845, 0.0],
785 [1.324518, -1.226029, 0.0],
786 [-1.442169, 1.160325, 0.0],
787 [0.530962, 1.086484, 0.886881],
788 [0.530962, 1.086484, -0.886881],
789 [1.241648, -2.313325, 0.0],
790 [1.881329, -0.905925, -0.89171],
791 [1.881329, -0.905925, 0.89171],
792 [-1.954863, 0.780605, -0.885855],
793 [-1.954863, 0.780605, 0.885855],
794 [-1.502025, 2.252083, 0.0]],
795 'symbols': 'OCCCHHHHHHHH',
796 'thermal correction': 4.1058},
797 'CH3CH2OH': {'CAS No.': 64175,
798 'ZPE': 49.3072,
799 'charges': None,
800 'database': 'G2-2',
801 'description': 'Ethanol (trans, CH3CH2OH), Cs symm.',
802 'enthalpy': -56.2,
803 'magmoms': None,
804 'name': 'CH_3CH_2OH (ethanol)',
805 'positions': [[1.168181, -0.400382, 0.0],
806 [0.0, 0.559462, 0.0],
807 [-1.190083, -0.227669, 0.0],
808 [-1.946623, 0.381525, 0.0],
809 [0.042557, 1.207508, 0.886933],
810 [0.042557, 1.207508, -0.886933],
811 [2.115891, 0.1448, 0.0],
812 [1.128599, -1.037234, 0.885881],
813 [1.128599, -1.037234, -0.885881]],
814 'symbols': 'CCOHHHHHH',
815 'thermal correction': 3.3252},
816 'CH3CH2SH': {'CAS No.': 75081,
817 'ZPE': 46.1583,
818 'charges': None,
819 'database': 'G2-2',
820 'description': 'ThioEthanol (CH3-CH2-SH), Cs symm.',
821 'enthalpy': -11.1,
822 'magmoms': None,
823 'name': 'C_2H_5SH (ethanethiol)',
824 'positions': [[1.514343, 0.679412, 0.0],
825 [0.0, 0.826412, 0.0],
826 [-0.756068, -0.831284, 0.0],
827 [-2.035346, -0.427738, 0.0],
828 [-0.32497, 1.376482, 0.885793],
829 [-0.32497, 1.376482, -0.885793],
830 [1.986503, 1.665082, 0.0],
831 [1.854904, 0.137645, 0.885494],
832 [1.854904, 0.137645, -0.885494]],
833 'symbols': 'CCSHHHHHH',
834 'thermal correction': 3.59},
835 'CH3CHO': {'CAS No.': 75070,
836 'ZPE': 34.2288,
837 'charges': None,
838 'database': 'G2-2',
839 'description': 'Acetaldehyde (CH3CHO), Cs symm.',
840 'enthalpy': -39.7,
841 'magmoms': None,
842 'name': 'CH_3CHO (acetaldehyde)',
843 'positions': [[1.218055, 0.36124, 0.0],
844 [0.0, 0.464133, 0.0],
845 [-0.477241, 1.465295, 0.0],
846 [-0.948102, -0.700138, 0.0],
847 [-0.385946, -1.634236, 0.0],
848 [-1.596321, -0.652475, 0.880946],
849 [-1.596321, -0.652475, -0.880946]],
850 'symbols': 'OCHCHHH',
851 'thermal correction': 3.0428},
852 'CH3CN': {'CAS No.': 75058,
853 'ZPE': 28.0001,
854 'charges': None,
855 'database': 'G2-2',
856 'description': 'Acetonitrile (CH3-CN), C3v symm.',
857 'enthalpy': 18.0,
858 'magmoms': None,
859 'name': 'CH_3CN (methyl cyanide)',
860 'positions': [[0.0, 0.0, -1.18693],
861 [0.0, 0.0, 0.273874],
862 [0.0, 0.0, 1.452206],
863 [0.0, 1.024986, -1.56237],
864 [0.887664, -0.512493, -1.56237],
865 [-0.887664, -0.512493, -1.56237]],
866 'symbols': 'CCNHHH',
867 'thermal correction': 2.8552},
868 'CH3CO': {'CAS No.': 3170692,
869 'ZPE': 26.607,
870 'charges': None,
871 'database': 'G2-2',
872 'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.",
873 'enthalpy': -2.4,
874 'magmoms': [0.1, 0.6, 0.0, 0.0, 0.0, 0.3],
875 'name': 'CH_3CO (2A)',
876 'positions': [[-0.978291, -0.647814, 0.0],
877 [0.0, 0.506283, 0.0],
878 [-0.455551, -1.607837, 0.0],
879 [-1.617626, -0.563271, 0.881061],
880 [-1.617626, -0.563271, -0.881061],
881 [1.195069, 0.447945, 0.0]],
882 'symbols': 'CCHHHO',
883 'thermal correction': 3.0842},
884 'CH3COCH3': {'CAS No.': 67641,
885 'ZPE': 51.5587,
886 'charges': None,
887 'database': 'G2-2',
888 'description': 'Acetone (CH3-CO-CH3), C2v symm.',
889 'enthalpy': -51.9,
890 'magmoms': None,
891 'name': 'CH_3COCH_3 (acetone)',
892 'positions': [[0.0, 0.0, 1.405591],
893 [0.0, 0.0, 0.17906],
894 [0.0, 1.28549, -0.616342],
895 [0.0, -1.28549, -0.616342],
896 [0.0, 2.134917, 0.066535],
897 [0.0, -2.134917, 0.066535],
898 [-0.881086, 1.331548, -1.264013],
899 [0.881086, 1.331548, -1.264013],
900 [0.881086, -1.331548, -1.264013],
901 [-0.881086, -1.331548, -1.264013]],
902 'symbols': 'OCCCHHHHHH',
903 'thermal correction': 3.9878},
904 'CH3COCl': {'CAS No.': 75365,
905 'ZPE': 29.1855,
906 'charges': None,
907 'database': 'G2-2',
908 'description': 'Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.',
909 'enthalpy': -58.0,
910 'magmoms': None,
911 'name': 'CH_3COCl (acetyl chloride)',
912 'positions': [[0.0, 0.523878, 0.0],
913 [1.486075, 0.716377, 0.0],
914 [-0.452286, -1.217999, 0.0],
915 [-0.845539, 1.37494, 0.0],
916 [1.701027, 1.784793, 0.0],
917 [1.917847, 0.240067, 0.882679],
918 [1.917847, 0.240067, -0.882679]],
919 'symbols': 'CCClOHHH',
920 'thermal correction': 3.5235},
921 'CH3COF': {'CAS No.': 557993,
922 'ZPE': 30.2742,
923 'charges': None,
924 'database': 'G2-2',
925 'description': 'Acetyl fluoride (CH3COF), HCCO cis, Cs symm.',
926 'enthalpy': -105.7,
927 'magmoms': None,
928 'name': 'CH_3COF (acetyl fluoride)',
929 'positions': [[0.0, 0.186396, 0.0],
930 [0.126651, 1.377199, 0.0],
931 [-1.24395, -0.382745, 0.0],
932 [1.049454, -0.876224, 0.0],
933 [2.035883, -0.417099, 0.0],
934 [0.924869, -1.508407, 0.881549],
935 [0.924869, -1.508407, -0.881549]],
936 'symbols': 'COFCHHH',
937 'thermal correction': 3.3126},
938 'CH3CONH2': {'CAS No.': 60355,
939 'ZPE': 45.2566,
940 'charges': None,
941 'database': 'G2-2',
942 'description': 'Acetamide (CH3CONH2), C1 symm.',
943 'enthalpy': -57.0,
944 'magmoms': None,
945 'name': 'CH_3CONH_2 (acetamide)',
946 'positions': [[0.424546, 1.327024, 0.008034],
947 [0.077158, 0.149789, -0.004249],
948 [0.985518, -0.878537, -0.04891],
949 [-1.371475, -0.288665, -0.000144],
950 [0.707952, -1.824249, 0.169942],
951 [-1.997229, 0.584922, -0.175477],
952 [-1.560842, -1.03927, -0.771686],
953 [-1.632113, -0.723007, 0.969814],
954 [1.953133, -0.631574, 0.111866]],
955 'symbols': 'OCNCHHHHH',
956 'thermal correction': 3.9313},
957 'CH3COOH': {'CAS No.': 64197,
958 'ZPE': 38.167,
959 'charges': None,
960 'database': 'G2-2',
961 'description': 'Acetic Acid (CH3COOH), Single bonds trans, Cs symm.',
962 'enthalpy': -103.4,
963 'magmoms': None,
964 'name': 'CH_3COOH (acetic acid)',
965 'positions': [[0.0, 0.15456, 0.0],
966 [0.166384, 1.360084, 0.0],
967 [-1.236449, -0.415036, 0.0],
968 [-1.867646, 0.333582, 0.0],
969 [1.073776, -0.892748, 0.0],
970 [2.048189, -0.408135, 0.0],
971 [0.968661, -1.528353, 0.881747],
972 [0.968661, -1.528353, -0.881747]],
973 'symbols': 'COOHCHHH',
974 'thermal correction': 3.477},
975 'CH3NO2': {'CAS No.': 75525,
976 'ZPE': 30.7568,
977 'charges': None,
978 'database': 'G2-2',
979 'description': 'Nitromethane (CH3-NO2), Cs symm.',
980 'enthalpy': -17.8,
981 'magmoms': None,
982 'name': 'CH_3NO_2 (nitromethane)',
983 'positions': [[-0.114282, -1.314565, 0.0],
984 [0.0, 0.16648, 0.0],
985 [0.899565, -1.715256, 0.0],
986 [-0.640921, -1.607212, 0.904956],
987 [-0.640921, -1.607212, -0.904956],
988 [0.066748, 0.728232, -1.103775],
989 [0.066748, 0.728232, 1.103775]],
990 'symbols': 'CNHHHOO',
991 'thermal correction': 2.7887},
992 'CH3O': {'CAS No.': 2143682,
993 'ZPE': 22.4215,
994 'charges': None,
995 'database': 'G2-2',
996 'description': "CH3O radical, Cs symm, 2-A'.",
997 'enthalpy': 4.1,
998 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
999 'name': 'CH_3O CS (2A)(Methoxy radical)',
1000 'positions': [[-0.008618, -0.586475, 0.0],
1001 [-0.008618, 0.799541, 0.0],
1002 [1.055363, -0.868756, 0.0],
1003 [-0.467358, -1.004363, 0.903279],
1004 [-0.467358, -1.004363, -0.903279]],
1005 'symbols': 'COHHH',
1006 'thermal correction': 2.4969},
1007 'CH3OCH3': {'CAS No.': 115106,
1008 'ZPE': 49.1911,
1009 'charges': None,
1010 'database': 'G2-2',
1011 'description': 'DimethylEther (CH3-O-CH3), C2v symm.',
1012 'enthalpy': -44.0,
1013 'magmoms': None,
1014 'name': 'CH_3OCH_3 (dimethylether)',
1015 'positions': [[0.0, 1.165725, -0.19995],
1016 [0.0, 0.0, 0.60011],
1017 [0.0, -1.165725, -0.19995],
1018 [0.0, 2.017769, 0.480203],
1019 [0.891784, 1.21432, -0.840474],
1020 [-0.891784, 1.21432, -0.840474],
1021 [0.0, -2.017769, 0.480203],
1022 [-0.891784, -1.21432, -0.840474],
1023 [0.891784, -1.21432, -0.840474]],
1024 'symbols': 'COCHHHHHH',
1025 'thermal correction': 3.3139},
1026 'CH3ONO': {'CAS No.': 624919,
1027 'ZPE': 29.9523,
1028 'charges': None,
1029 'database': 'G2-2',
1030 'description': 'Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.',
1031 'enthalpy': -15.9,
1032 'magmoms': None,
1033 'name': 'CH_3ONO (Methyl nitrite)',
1034 'positions': [[-1.316208, 0.309247, 0.0],
1035 [0.0, 0.896852, 0.0],
1036 [-1.985538, 1.166013, 0.0],
1037 [-1.464336, -0.304637, 0.890672],
1038 [-1.464336, -0.304637, -0.890672],
1039 [1.045334, -0.022815, 0.0],
1040 [0.686764, -1.178416, 0.0]],
1041 'symbols': 'COHHHNO',
1042 'thermal correction': 3.3641},
1043 'CH3S': {'CAS No.': 7175759,
1044 'ZPE': 21.9415,
1045 'charges': None,
1046 'database': 'G2-2',
1047 'description': "CH3S radical, Cs symm, 2-A'.",
1048 'enthalpy': 29.8,
1049 'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
1050 'name': 'CH_3S (2A)(thiomethoxy)',
1051 'positions': [[-0.003856, 1.106222, 0.0],
1052 [-0.003856, -0.692579, 0.0],
1053 [1.043269, 1.427057, 0.0],
1054 [-0.479217, 1.508437, 0.895197],
1055 [-0.479217, 1.508437, -0.895197]],
1056 'symbols': 'CSHHH',
1057 'thermal correction': 2.6054},
1058 'CH3SCH3': {'CAS No.': 75183,
1059 'ZPE': 46.676,
1060 'charges': None,
1061 'database': 'G2-2',
1062 'description': 'Dimethyl ThioEther (CH3-S-CH3), C2v symm.',
1063 'enthalpy': -8.9,
1064 'magmoms': None,
1065 'name': 'CH_3SCH_3 (dimethyl sulfide)',
1066 'positions': [[0.0, 1.366668, -0.513713],
1067 [0.0, 0.0, 0.664273],
1068 [0.0, -1.366668, -0.513713],
1069 [0.0, 2.296687, 0.057284],
1070 [0.891644, 1.34568, -1.144596],
1071 [-0.891644, 1.34568, -1.144596],
1072 [0.0, -2.296687, 0.057284],
1073 [-0.891644, -1.34568, -1.144596],
1074 [0.891644, -1.34568, -1.144596]],
1075 'symbols': 'CSCHHHHHH',
1076 'thermal correction': 3.6929},
1077 'CH3SiH3': {'CAS No.': 992949,
1078 'ZPE': 37.6606,
1079 'charges': None,
1080 'database': 'G2-2',
1081 'description': 'Methylsilane (CH3-SiH3), C3v symm.',
1082 'enthalpy': -7.0,
1083 'magmoms': None,
1084 'name': 'CH_3SiH_3 (methyl silane)',
1085 'positions': [[0.0, 0.0, -1.244466],
1086 [0.0, 0.0, 0.635703],
1087 [0.0, -1.019762, -1.636363],
1088 [-0.88314, 0.509881, -1.636363],
1089 [0.88314, 0.509881, -1.636363],
1090 [0.0, 1.391234, 1.158682],
1091 [-1.204844, -0.695617, 1.158682],
1092 [1.204844, -0.695617, 1.158682]],
1093 'symbols': 'CSiHHHHHH',
1094 'thermal correction': 3.2486},
1095 'COF2': {'CAS No.': 353504,
1096 'ZPE': 8.8215,
1097 'charges': None,
1098 'database': 'G2-2',
1099 'description': 'COF2, C2v symm.',
1100 'enthalpy': -149.1,
1101 'magmoms': None,
1102 'name': 'COF_2 (Carbonic difluoride)',
1103 'positions': [[0.0, 0.0, 1.330715],
1104 [0.0, 0.0, 0.144358],
1105 [0.0, 1.06949, -0.639548],
1106 [0.0, -1.06949, -0.639548]],
1107 'symbols': 'OCFF',
1108 'thermal correction': 2.6619},
1109 'CS2': {'CAS No.': 75150,
1110 'ZPE': 4.338,
1111 'charges': None,
1112 'database': 'G2-2',
1113 'description': 'CS2, Linear, D*h symm.',
1114 'enthalpy': 28.0,
1115 'magmoms': None,
1116 'name': 'CS_2',
1117 'positions': [[0.0, 0.0, 1.561117],
1118 [0.0, 0.0, 0.0],
1119 [0.0, 0.0, -1.561117]],
1120 'symbols': 'SCS',
1121 'thermal correction': 2.5326},
1122 'Cl': {'CAS No.': 22537151,
1123 'charges': None,
1124 'database': 'G2-1',
1125 'description': 'Cl atom',
1126 'enthalpy': 28.59,
1127 'ionization energy': 12.97,
1128 'magmoms': [1.0],
1129 'name': 'Chlorine',
1130 'positions': [[0.0, 0.0, 0.0]],
1131 'symbols': 'Cl',
1132 'thermal correction': 1.1},
1133 'ClF3': {'CAS No.': 7790912,
1134 'ZPE': 4.2922,
1135 'charges': None,
1136 'database': 'G2-2',
1137 'description': 'ClF3, C2v symm.',
1138 'enthalpy': -38.0,
1139 'magmoms': None,
1140 'name': 'ClF_3',
1141 'positions': [[0.0, 0.0, 0.376796],
1142 [0.0, 0.0, -1.258346],
1143 [0.0, 1.714544, 0.27331],
1144 [0.0, -1.714544, 0.27331]],
1145 'symbols': 'ClFFF',
1146 'thermal correction': 3.3289},
1147 'ClNO': {'CAS No.': 2696926,
1148 'ZPE': 4.0619,
1149 'charges': None,
1150 'database': 'G2-2',
1151 'description': 'ClNO, Cs symm.',
1152 'enthalpy': 12.4,
1153 'magmoms': None,
1154 'name': 'ClNO',
1155 'positions': [[-0.537724, -0.961291, 0.0],
1156 [0.0, 0.997037, 0.0],
1157 [1.142664, 1.170335, 0.0]],
1158 'symbols': 'ClNO',
1159 'thermal correction': 2.7039},
1160 'F': {'CAS No.': 14762948,
1161 'charges': None,
1162 'database': 'G2-1',
1163 'description': 'F atom',
1164 'enthalpy': 18.47,
1165 'ionization energy': 17.42,
1166 'magmoms': [1.0],
1167 'name': 'Fluorine',
1168 'positions': [[0.0, 0.0, 0.0]],
1169 'symbols': 'F',
1170 'thermal correction': 1.05},
1171 'F2O': {'CAS No.': 7783417,
1172 'ZPE': 3.4362,
1173 'charges': None,
1174 'database': 'G2-2',
1175 'description': 'F2O, C2v symm.',
1176 'enthalpy': 5.9,
1177 'magmoms': None,
1178 'name': 'F_2O',
1179 'positions': [[0.0, 1.110576, -0.273729],
1180 [0.0, 0.0, 0.61589],
1181 [0.0, -1.110576, -0.273729]],
1182 'symbols': 'FOF',
1183 'thermal correction': 2.5747},
1184 'H': {'CAS No.': 12385136,
1185 'charges': None,
1186 'database': 'G2-1',
1187 'description': 'H atom',
1188 'enthalpy': 51.63,
1189 'ionization energy': 13.6,
1190 'magmoms': [1.0],
1191 'name': 'Hydrogen',
1192 'positions': [[0.0, 0.0, 0.0]],
1193 'symbols': 'H',
1194 'thermal correction': 1.01},
1195 'H2': {'CAS No.': 1333740,
1196 'ZPE': 6.2908,
1197 'charges': None,
1198 'database': 'G2-2',
1199 'description': 'H2. D*h symm.',
1200 'enthalpy': 0.0,
1201 'ionization energy': 15.43,
1202 'magmoms': None,
1203 'name': 'H_2',
1204 'positions': [[0.0, 0.0, 0.368583], [0.0, 0.0, -0.368583]],
1205 'symbols': 'HH',
1206 'thermal correction': 2.0739},
1207 'H2CCHCN': {'CAS No.': 107131,
1208 'ZPE': 31.4081,
1209 'charges': None,
1210 'database': 'G2-2',
1211 'description': 'CyanoEthylene (H2C=CHCN), Cs symm.',
1212 'enthalpy': 43.2,
1213 'magmoms': None,
1214 'name': 'CH_2:CHCN (acrylonitrile)',
1215 'positions': [[-0.161594, -1.638625, 0.0],
1216 [0.584957, -0.524961, 0.0],
1217 [0.0, 0.782253, 0.0],
1218 [-1.245203, -1.598169, 0.0],
1219 [0.305973, -2.616405, 0.0],
1220 [1.669863, -0.572107, 0.0],
1221 [-0.467259, 1.867811, 0.0]],
1222 'symbols': 'CCCHHHN',
1223 'thermal correction': 3.2034},
1224 'H2CCHCl': {'CAS No.': 75014,
1225 'ZPE': 26.3554,
1226 'charges': None,
1227 'database': 'G2-2',
1228 'description': 'Vinyl chloride, H2C=CHCl, Cs symm.',
1229 'enthalpy': 8.9,
1230 'magmoms': None,
1231 'name': 'CH_2:CHCl (Chloroethene)',
1232 'positions': [[0.0, 0.756016, 0.0],
1233 [1.303223, 1.028507, 0.0],
1234 [-0.631555, -0.85498, 0.0],
1235 [-0.771098, 1.516963, 0.0],
1236 [2.056095, 0.249427, 0.0],
1237 [1.632096, 2.061125, 0.0]],
1238 'symbols': 'CCClHHH',
1239 'thermal correction': 2.8269},
1240 'H2CCHF': {'CAS No.': 75025,
1241 'ZPE': 27.2785,
1242 'charges': None,
1243 'database': 'G2-2',
1244 'description': 'Vinyl fluoride (H2C=CHF), Cs symm.',
1245 'enthalpy': -33.2,
1246 'magmoms': None,
1247 'name': 'CH_2:CHF (Ethene, fluoro-)',
1248 'positions': [[0.0, 0.437714, 0.0],
1249 [1.191923, -0.145087, 0.0],
1250 [-1.148929, -0.278332, 0.0],
1251 [-0.186445, 1.505778, 0.0],
1252 [1.291348, -1.222833, 0.0],
1253 [2.083924, 0.466279, 0.0]],
1254 'symbols': 'CCFHHH',
1255 'thermal correction': 2.7039},
1256 'H2CCO': {'CAS No.': 463514,
1257 'ZPE': 19.5984,
1258 'charges': None,
1259 'database': 'G2-2',
1260 'description': 'Ketene (H2C=C=O), C2v symm.',
1261 'enthalpy': -11.4,
1262 'magmoms': None,
1263 'name': 'CH_2CO (ketene)',
1264 'positions': [[0.0, 0.0, -1.21934],
1265 [0.0, 0.0, 0.09892],
1266 [0.0, 0.938847, -1.753224],
1267 [0.0, -0.938847, -1.753224],
1268 [0.0, 0.0, 1.27862]],
1269 'symbols': 'CCHHO',
1270 'thermal correction': 2.8075},
1271 'H2CCl2': {'CAS No.': 75092,
1272 'ZPE': 18.093,
1273 'charges': None,
1274 'database': 'G2-2',
1275 'description': 'Dichloromethane (H2CCl2), C2v symm.',
1276 'enthalpy': -22.8,
1277 'magmoms': None,
1278 'name': 'CH_2Cl_2 (Methylene chloride)',
1279 'positions': [[0.0, 0.0, 0.759945],
1280 [0.0, 1.4742, -0.215115],
1281 [0.0, -1.4742, -0.215115],
1282 [-0.894585, 0.0, 1.377127],
1283 [0.894585, 0.0, 1.377127]],
1284 'symbols': 'CClClHH',
1285 'thermal correction': 2.8527},
1286 'H2CF2': {'CAS No.': 75105,
1287 'ZPE': 20.2767,
1288 'charges': None,
1289 'database': 'G2-2',
1290 'description': 'Difluoromethane (H2CF2), C2v symm.',
1291 'enthalpy': -107.7,
1292 'magmoms': None,
1293 'name': 'CH_2F_2 (Methane, difluoro-)',
1294 'positions': [[0.0, 0.0, 0.502903],
1295 [0.0, 1.109716, -0.290601],
1296 [0.0, -1.109716, -0.290601],
1297 [-0.908369, 0.0, 1.106699],
1298 [0.908369, 0.0, 1.106699]],
1299 'symbols': 'CFFHH',
1300 'thermal correction': 2.5552},
1301 'H2COH': {'CAS No.': 2597435,
1302 'ZPE': 23.1294,
1303 'charges': None,
1304 'database': 'G2-2',
1305 'description': 'H2COH radical, C1 symm.',
1306 'enthalpy': -4.1,
1307 'magmoms': [0.7, 0.3, 0.0, 0.0, 0.0],
1308 'name': 'H_2COH (2A)(Hydroxymethyl radical)',
1309 'positions': [[0.687448, 0.029626, -0.082014],
1310 [-0.672094, -0.125648, 0.030405],
1311 [-1.09185, 0.740282, -0.095167],
1312 [1.122783, 0.975263, 0.225993],
1313 [1.221131, -0.888116, 0.118015]],
1314 'symbols': 'COHHH',
1315 'thermal correction': 2.6726},
1316 'H3CNH2': {'CAS No.': 74895,
1317 'ZPE': 39.5595,
1318 'charges': None,
1319 'database': 'G2-2',
1320 'description': 'Methylamine (H3C-NH2), Cs symm.',
1321 'enthalpy': -5.5,
1322 'magmoms': None,
1323 'name': 'CH_3NH_2 (methylamine)',
1324 'positions': [[0.051736, 0.704422, 0.0],
1325 [0.051736, -0.759616, 0.0],
1326 [-0.941735, 1.176192, 0.0],
1327 [-0.458181, -1.099433, 0.81237],
1328 [-0.458181, -1.099433, -0.81237],
1329 [0.592763, 1.056727, 0.88067],
1330 [0.592763, 1.056727, -0.88067]],
1331 'symbols': 'CNHHHHH',
1332 'thermal correction': 2.7428},
1333 'HCCl3': {'CAS No.': 67663,
1334 'ZPE': 12.1975,
1335 'charges': None,
1336 'database': 'G2-2',
1337 'description': 'Chloroform (HCCl3), C3v symm.',
1338 'enthalpy': -24.7,
1339 'magmoms': None,
1340 'name': 'CHCl_3',
1341 'positions': [[0.0, 0.0, 0.451679],
1342 [0.0, 0.0, 1.537586],
1343 [0.0, 1.681723, -0.083287],
1344 [1.456415, -0.840862, -0.083287],
1345 [-1.456415, -0.840862, -0.083287]],
1346 'symbols': 'CHClClCl',
1347 'thermal correction': 3.4262},
1348 'HCF3': {'CAS No.': 75467,
1349 'ZPE': 15.7072,
1350 'charges': None,
1351 'database': 'G2-2',
1352 'description': 'Trifluoromethane (HCF3), C3v symm.',
1353 'enthalpy': -166.6,
1354 'magmoms': None,
1355 'name': 'CHF_3 (Methane, trifluoro-)',
1356 'positions': [[0.0, 0.0, 0.341023],
1357 [0.0, 0.0, 1.429485],
1358 [0.0, 1.2582, -0.128727],
1359 [1.089633, -0.6291, -0.128727],
1360 [-1.089633, -0.6291, -0.128727]],
1361 'symbols': 'CHFFF',
1362 'thermal correction': 2.7717},
1363 'HCOOCH3': {'CAS No.': 107313,
1364 'ZPE': 38.3026,
1365 'charges': None,
1366 'database': 'G2-2',
1367 'description': 'Methyl formate (HCOOCH3), Cs symm.',
1368 'enthalpy': -85.0,
1369 'magmoms': None,
1370 'name': 'HCOOCH_3 (methyl formate)',
1371 'positions': [[-0.931209, -0.083866, 0.0],
1372 [-0.711019, -1.278209, 0.0],
1373 [0.0, 0.886841, 0.0],
1374 [-1.92836, 0.374598, 0.0],
1375 [1.356899, 0.397287, 0.0],
1376 [1.980134, 1.288164, 0.0],
1377 [1.541121, -0.206172, 0.889397],
1378 [1.541121, -0.206172, -0.889397]],
1379 'symbols': 'COOHCHHH',
1380 'thermal correction': 3.4726},
1381 'HCOOH': {'CAS No.': 64186,
1382 'ZPE': 20.9525,
1383 'charges': None,
1384 'database': 'G2-2',
1385 'description': 'Formic Acid (HCOOH), HOCO cis, Cs symm.',
1386 'enthalpy': -90.5,
1387 'magmoms': None,
1388 'name': 'HCOOH (formic acid)',
1389 'positions': [[-1.040945, -0.436432, 0.0],
1390 [0.0, 0.423949, 0.0],
1391 [1.169372, 0.103741, 0.0],
1392 [-0.64957, -1.335134, 0.0],
1393 [-0.377847, 1.452967, 0.0]],
1394 'symbols': 'OCOHH',
1395 'thermal correction': 2.5853},
1396 'N': {'CAS No.': 17778880,
1397 'charges': None,
1398 'database': 'G2-1',
1399 'description': 'N atom',
1400 'enthalpy': 112.53,
1401 'ionization energy': 14.53,
1402 'magmoms': [3.0],
1403 'name': 'Nitrogen',
1404 'positions': [[0.0, 0.0, 0.0]],
1405 'symbols': 'N',
1406 'thermal correction': 1.04},
1407 'N2O': {'CAS No.': 10024972,
1408 'ZPE': 6.9748,
1409 'charges': None,
1410 'database': 'G2-2',
1411 'description': 'N2O, Cs symm.',
1412 'enthalpy': 19.6,
1413 'magmoms': None,
1414 'name': 'N_2O',
1415 'positions': [[0.0, 0.0, -1.231969],
1416 [0.0, 0.0, -0.060851],
1417 [0.0, 0.0, 1.131218]],
1418 'symbols': 'NNO',
1419 'thermal correction': 2.271},
1420 'NCCN': {'CAS No.': 460195,
1421 'ZPE': 10.2315,
1422 'charges': None,
1423 'database': 'G2-2',
1424 'description': 'Cyanogen (NCCN). D*h symm.',
1425 'enthalpy': 73.3,
1426 'magmoms': None,
1427 'name': 'NCCN (cyanogen)',
1428 'positions': [[0.0, 0.0, 1.875875],
1429 [0.0, 0.0, 0.690573],
1430 [0.0, 0.0, -0.690573],
1431 [0.0, 0.0, -1.875875]],
1432 'symbols': 'NCCN',
1433 'thermal correction': 2.9336},
1434 'NF3': {'CAS No.': 7783542,
1435 'ZPE': 6.4477,
1436 'charges': None,
1437 'database': 'G2-2',
1438 'description': 'NF3, C3v symm.',
1439 'enthalpy': -31.6,
1440 'magmoms': None,
1441 'name': 'NF_3',
1442 'positions': [[0.0, 0.0, 0.489672],
1443 [0.0, 1.238218, -0.126952],
1444 [1.072328, -0.619109, -0.126952],
1445 [-1.072328, -0.619109, -0.126952]],
1446 'symbols': 'NFFF',
1447 'thermal correction': 2.8301},
1448 'NO2': {'CAS No.': 10102440,
1449 'ZPE': 5.4631,
1450 'charges': None,
1451 'database': 'G2-2',
1452 'description': 'NO2 radical, C2v symm, 2-A1.',
1453 'enthalpy': 7.9,
1454 'magmoms': [1.0, 0.0, 0.0],
1455 'name': 'NO_2',
1456 'positions': [[0.0, 0.0, 0.332273],
1457 [0.0, 1.118122, -0.14537],
1458 [0.0, -1.118122, -0.14537]],
1459 'symbols': 'NOO',
1460 'thermal correction': 2.4366},
1461 'O': {'CAS No.': 17778802,
1462 'charges': None,
1463 'database': 'G2-1',
1464 'description': 'O atom',
1465 'enthalpy': 58.99,
1466 'ionization energy': 13.62,
1467 'magmoms': [2.0],
1468 'name': 'Oxygen',
1469 'positions': [[0.0, 0.0, 0.0]],
1470 'symbols': 'O',
1471 'thermal correction': 1.04},
1472 'O3': {'CAS No.': 10028156,
1473 'ZPE': 4.6178,
1474 'charges': None,
1475 'database': 'G2-2',
1476 'description': 'O3 (Ozone), C2v symm.',
1477 'enthalpy': 34.1,
1478 'magmoms': None,
1479 'name': 'O_3',
1480 'positions': [[0.0, 1.10381, -0.228542],
1481 [0.0, 0.0, 0.457084],
1482 [0.0, -1.10381, -0.228542]],
1483 'symbols': 'OOO',
1484 'thermal correction': 2.4479},
1485 'OCHCHO': {'CAS No.': 107222,
1486 'ZPE': 22.8426,
1487 'charges': None,
1488 'database': 'G2-2',
1489 'description': 'Glyoxal (O=CH-CH=O). Trans, C2h symm.',
1490 'enthalpy': -50.7,
1491 'magmoms': None,
1492 'name': 'HCOCOH (Oxalaldehyde)',
1493 'positions': [[0.0, 0.75643, 0.0],
1494 [0.0, -0.75643, 0.0],
1495 [1.04609, 1.389916, 0.0],
1496 [-0.99994, 1.228191, 0.0],
1497 [-1.04609, -1.389916, 0.0],
1498 [0.99994, -1.228191, 0.0]],
1499 'symbols': 'CCOHOH',
1500 'thermal correction': 3.2518},
1501 'OCS': {'CAS No.': 463581,
1502 'ZPE': 5.7706,
1503 'charges': None,
1504 'database': 'G2-2',
1505 'description': 'O=C=S, Linear, C*v symm.',
1506 'enthalpy': -33.1,
1507 'magmoms': None,
1508 'name': 'COS',
1509 'positions': [[0.0, 0.0, -1.699243],
1510 [0.0, 0.0, -0.520492],
1511 [0.0, 0.0, 1.044806]],
1512 'symbols': 'OCS',
1513 'thermal correction': 2.3663},
1514 'P': {'CAS No.': 7723140,
1515 'charges': None,
1516 'database': 'G2-1',
1517 'description': 'P atom',
1518 'enthalpy': 75.42,
1519 'ionization energy': 10.49,
1520 'magmoms': [3.0],
1521 'name': 'Phosphorus',
1522 'positions': [[0.0, 0.0, 0.0]],
1523 'symbols': 'P',
1524 'thermal correction': 1.28},
1525 'PF3': {'CAS No.': 7783553,
1526 'ZPE': 5.2981,
1527 'charges': None,
1528 'database': 'G2-2',
1529 'description': 'PF3, C3v symm.',
1530 'enthalpy': -229.1,
1531 'magmoms': None,
1532 'name': 'PF_3',
1533 'positions': [[0.0, 0.0, 0.506767],
1534 [0.0, 1.383861, -0.281537],
1535 [1.198459, -0.691931, -0.281537],
1536 [-1.198459, -0.691931, -0.281537]],
1537 'symbols': 'PFFF',
1538 'thermal correction': 3.1288},
1539 'S': {'CAS No.': 7704349,
1540 'charges': None,
1541 'database': 'G2-1',
1542 'description': 'S atom',
1543 'enthalpy': 65.66,
1544 'ionization energy': 10.36,
1545 'magmoms': [2.0],
1546 'name': 'Sulfur',
1547 'positions': [[0.0, 0.0, 0.0]],
1548 'symbols': 'S',
1549 'thermal correction': 1.05},
1550 'SH': {'CAS No.': 13940211,
1551 'ZPE': 3.7625,
1552 'charges': None,
1553 'database': 'G2-2',
1554 'description': 'SH radical, C*v symm.',
1555 'enthalpy': 34.2,
1556 'magmoms': [1.0, 0.0],
1557 'name': 'HS',
1558 'positions': [[0.0, 0.0, 0.079083], [0.0, 0.0, -1.26533]],
1559 'symbols': 'SH',
1560 'thermal correction': 2.0739},
1561 'Si': {'CAS No.': 7440213,
1562 'charges': None,
1563 'database': 'G2-1',
1564 'description': 'Si atom',
1565 'enthalpy': 106.6,
1566 'ionization energy': 8.15,
1567 'magmoms': [2.0],
1568 'name': 'Silicon',
1569 'positions': [[0.0, 0.0, 0.0]],
1570 'symbols': 'Si',
1571 'thermal correction': 0.76},
1572 'SiCl4': {'CAS No.': 10026047,
1573 'ZPE': 4.4396,
1574 'charges': None,
1575 'database': 'G2-2',
1576 'description': 'SiCl4, Td symm.',
1577 'enthalpy': -158.4,
1578 'magmoms': None,
1579 'name': 'SiCl_4 (Silane, tetrachloro-)',
1580 'positions': [[0.0, 0.0, 0.0],
1581 [1.169349, 1.169349, 1.169349],
1582 [-1.169349, -1.169349, 1.169349],
1583 [1.169349, -1.169349, -1.169349],
1584 [-1.169349, 1.169349, -1.169349]],
1585 'symbols': 'SiClClClCl',
1586 'thermal correction': 4.7182},
1587 'SiF4': {'CAS No.': 7783611,
1588 'ZPE': 7.8771,
1589 'charges': None,
1590 'database': 'G2-2',
1591 'description': 'SiF4, Td symm.',
1592 'enthalpy': -386.0,
1593 'magmoms': None,
1594 'name': 'SiF_4',
1595 'positions': [[0.0, 0.0, 0.0],
1596 [0.912806, 0.912806, 0.912806],
1597 [-0.912806, -0.912806, 0.912806],
1598 [-0.912806, 0.912806, -0.912806],
1599 [0.912806, -0.912806, -0.912806]],
1600 'symbols': 'SiFFFF',
1601 'thermal correction': 3.7054},
1602 'bicyclobutane': {'CAS No.': 157335,
1603 'ZPE': 53.3527,
1604 'charges': None,
1605 'database': 'G2-2',
1606 'description': 'Bicyclo[1.1.0]butane (C4H6), C2v symm.',
1607 'enthalpy': 51.9,
1608 'magmoms': None,
1609 'name': 'C_4H_6 (bicyclobutane)',
1610 'positions': [[0.0, 1.131343, 0.310424],
1611 [0.0, -1.131343, 0.310424],
1612 [0.747952, 0.0, -0.311812],
1613 [-0.747952, 0.0, -0.311812],
1614 [0.0, 1.237033, 1.397617],
1615 [0.0, 2.077375, -0.227668],
1616 [0.0, -1.237033, 1.397617],
1617 [0.0, -2.077375, -0.227668],
1618 [1.41441, 0.0, -1.161626],
1619 [-1.41441, 0.0, -1.161626]],
1620 'symbols': 'CCCCHHHHHH',
1621 'thermal correction': 2.9637},
1622 'butadiene': {'CAS No.': 106990,
1623 'ZPE': 52.6273,
1624 'charges': None,
1625 'database': 'G2-2',
1626 'description': 'Trans-1,3-butadiene (C4H6), C2h symm.',
1627 'enthalpy': 26.3,
1628 'magmoms': None,
1629 'name': 'CH_2CHCHCH_2 (butadiene)',
1630 'positions': [[0.605711, 1.74655, 0.0],
1631 [0.605711, 0.404083, 0.0],
1632 [-0.605711, -0.404083, 0.0],
1633 [-0.605711, -1.74655, 0.0],
1634 [1.527617, 2.317443, 0.0],
1635 [-0.321132, 2.313116, 0.0],
1636 [1.553503, -0.13364, 0.0],
1637 [-1.553503, 0.13364, 0.0],
1638 [0.321132, -2.313116, 0.0],
1639 [-1.527617, -2.317443, 0.0]],
1640 'symbols': 'CCCCHHHHHH',
1641 'thermal correction': 3.5341},
1642 'cyclobutane': {'CAS No.': 287230,
1643 'ZPE': 68.3314,
1644 'charges': None,
1645 'database': 'G2-2',
1646 'description': 'Cyclobutane (C4H8), D2d symm.',
1647 'enthalpy': 6.8,
1648 'magmoms': None,
1649 'name': 'C_4H_8 (cyclobutane)',
1650 'positions': [[0.0, 1.071142, 0.147626],
1651 [0.0, -1.071142, 0.147626],
1652 [-1.071142, 0.0, -0.147626],
1653 [1.071142, 0.0, -0.147626],
1654 [0.0, 1.986858, -0.450077],
1655 [0.0, 1.342921, 1.20752],
1656 [0.0, -1.986858, -0.450077],
1657 [0.0, -1.342921, 1.20752],
1658 [-1.986858, 0.0, 0.450077],
1659 [-1.342921, 0.0, -1.20752],
1660 [1.986858, 0.0, 0.450077],
1661 [1.342921, 0.0, -1.20752]],
1662 'symbols': 'CCCCHHHHHHHH',
1663 'thermal correction': 3.231},
1664 'cyclobutene': {'CAS No.': 822355,
1665 'ZPE': 53.4105,
1666 'charges': None,
1667 'database': 'G2-2',
1668 'description': 'Cyclobutene (C4H6), C2v symm.',
1669 'enthalpy': 37.4,
1670 'magmoms': None,
1671 'name': 'C_4H_6 (cyclobutene)',
1672 'positions': [[0.0, -0.672762, 0.811217],
1673 [0.0, 0.672762, 0.811217],
1674 [0.0, -0.78198, -0.696648],
1675 [0.0, 0.78198, -0.696648],
1676 [0.0, -1.422393, 1.597763],
1677 [0.0, 1.422393, 1.597763],
1678 [-0.88931, -1.239242, -1.142591],
1679 [0.88931, -1.239242, -1.142591],
1680 [0.88931, 1.239242, -1.142591],
1681 [-0.88931, 1.239242, -1.142591]],
1682 'symbols': 'CCCCHHHHHH',
1683 'thermal correction': 3.0108},
1684 'isobutane': {'CAS No.': 75285,
1685 'ZPE': 81.105,
1686 'charges': None,
1687 'database': 'G2-2',
1688 'description': 'Isobutane (C4H10), C3v symm.',
1689 'enthalpy': -32.1,
1690 'magmoms': None,
1691 'name': 'C_4H_{10} (isobutane)',
1692 'positions': [[0.0, 0.0, 0.376949],
1693 [0.0, 0.0, 1.475269],
1694 [0.0, 1.45029, -0.096234],
1695 [0.0, 1.493997, -1.190847],
1696 [-0.885482, 1.984695, 0.261297],
1697 [0.885482, 1.984695, 0.261297],
1698 [1.255988, -0.725145, -0.096234],
1699 [1.293839, -0.746998, -1.190847],
1700 [2.161537, -0.225498, 0.261297],
1701 [1.276055, -1.759198, 0.261297],
1702 [-1.255988, -0.725145, -0.096234],
1703 [-1.293839, -0.746998, -1.190847],
1704 [-1.276055, -1.759198, 0.261297],
1705 [-2.161537, -0.225498, 0.261297]],
1706 'symbols': 'CHCHHHCHHHCHHH',
1707 'thermal correction': 4.2282},
1708 'isobutene': {'CAS No.': 115117,
1709 'ZPE': 66.5693,
1710 'charges': None,
1711 'database': 'G2-2',
1712 'description': 'Isobutene (C4H8), Single bonds trans, C2v symm.',
1713 'enthalpy': -4.0,
1714 'magmoms': None,
1715 'name': 'C_4H_8 (1-Propene, 2-methyl-)',
1716 'positions': [[0.0, 0.0, 1.458807],
1717 [0.0, 0.0, 0.119588],
1718 [0.0, 0.924302, 2.028409],
1719 [0.0, -0.924302, 2.028409],
1720 [0.0, 1.272683, -0.678803],
1721 [0.0, 2.153042, -0.031588],
1722 [0.880211, 1.323542, -1.329592],
1723 [-0.880211, 1.323542, -1.329592],
1724 [0.0, -1.272683, -0.678803],
1725 [0.0, -2.153042, -0.031588],
1726 [-0.880211, -1.323542, -1.329592],
1727 [0.880211, -1.323542, -1.329592]],
1728 'symbols': 'CCHHCHHHCHHH',
1729 'thermal correction': 3.9495},
1730 'methylenecyclopropane': {'CAS No.': 6142730,
1731 'ZPE': 52.623,
1732 'charges': None,
1733 'database': 'G2-2',
1734 'description': 'Methylenecyclopropane (C4H6), C2v symm.',
1735 'enthalpy': 47.9,
1736 'magmoms': None,
1737 'name': 'C_4H_6 (methylene cyclopropane)',
1738 'positions': [[0.0, 0.0, 0.315026],
1739 [0.0, -0.76792, -0.932032],
1740 [0.0, 0.76792, -0.932032],
1741 [0.0, 0.0, 1.640027],
1742 [-0.912794, -1.271789, -1.239303],
1743 [0.912794, -1.271789, -1.239303],
1744 [0.912794, 1.271789, -1.239303],
1745 [-0.912794, 1.271789, -1.239303],
1746 [0.0, -0.926908, 2.20564],
1747 [0.0, 0.926908, 2.20564]],
1748 'symbols': 'CCCCHHHHHH',
1749 'thermal correction': 3.2881},
1750 'trans-butane': {'CAS No.': 106978,
1751 'ZPE': 81.398,
1752 'charges': None,
1753 'database': 'G2-2',
1754 'description': 'Trans-butane (C4H10), C2h symm.',
1755 'enthalpy': -30.0,
1756 'magmoms': None,
1757 'name': 'C_4H_{10} (Butane)',
1758 'positions': [[0.702581, 1.820873, 0.0],
1759 [0.702581, 0.296325, 0.0],
1760 [-0.702581, -0.296325, 0.0],
1761 [-0.702581, -1.820873, 0.0],
1762 [1.719809, 2.22234, 0.0],
1763 [-1.719809, -2.22234, 0.0],
1764 [0.188154, 2.210362, 0.883614],
1765 [0.188154, 2.210362, -0.883614],
1766 [-0.188154, -2.210362, 0.883614],
1767 [-0.188154, -2.210362, -0.883614],
1768 [1.247707, -0.07266, -0.877569],
1769 [1.247707, -0.07266, 0.877569],
1770 [-1.247707, 0.07266, -0.877569],
1771 [-1.247707, 0.07266, 0.877569]],
1772 'symbols': 'CCCCHHHHHHHHHH',
1773 'thermal correction': 4.2633}}
1776# all constituent atoms
1777atoms_g22 = []
1778for f in data.keys():
1779 s = Atoms(symbols=data[f]['symbols'], # type: ignore
1780 positions=data[f]['positions']) # type: ignore
1781 for a in s:
1782 atoms_g22.append(a.symbol)
1783# unique atoms
1784atoms_g22 = list(set(atoms_g22))
1786# add remaining atoms from G2_1
1787from ase.data.g2_1 import data as data1
1789for a in atoms_g22:
1790 if not a in data.keys():
1791 data[a] = data1[a]