Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
PBE1PBE/aug-cc-pVTZ
Calculated values were scaled by 0.9615.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.285 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.367 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.684 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.555 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.374 | |
C3H6O | Oxetane | 18 | B1 | 90 | -21 | -110 | -4.370 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 43 | -18 | 1.435 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2414 | 4.635 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.297 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.336 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.507 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.273 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.267 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 390 | 156 | 0.600 |
HCCN | cyanomethylene | 5 | Π | 129 | -250 | -379 | -0.515 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.959 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 698 | -1093 | 2.565 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 788 | -316 | 1.400 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
C3 | carbon trimer | 3 | Πu | 63 | 46 | -17 | 1.380 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 599 | 318 | 0.469 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 632 | -177 | 1.280 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 573 | -212 | 1.369 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.836 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.654 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 254 | -73 | 1.286 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1022 | -387 | 1.379 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.654 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.665 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.683 | |
F3- | trifluoride anion | 2 | Σu | 550 | 402 | -148 | 1.367 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.453 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.550 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.362 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 324 | -165 | 1.511 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2242 | 621 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.460 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.594 | |
ONNO | NO dimer | 2 | A1 | 239 | 414 | 174 | 0.579 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 170 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.530 |
ONNO | NO dimer | 6 | B2 | 429 | 736 | 307 | 0.583 |