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/cc-pVTZ
Calculated values were scaled by 0.961.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.690 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.297 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 205 | -83 | 1.406 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 123 | -49 | 1.397 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.533 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 222 | -55 | 1.249 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.682 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.627 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.370 | |
C3H6O | Oxetane | 18 | B1 | 90 | 32 | -58 | 2.818 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 47 | -14 | 1.305 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.631 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.296 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.334 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 209 | -241 | 2.153 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.272 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.308 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 591 | -156 | 1.263 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 398 | 164 | 0.588 |
HCCN | cyanomethylene | 5 | Π | 129 | -249 | -378 | -0.518 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 200 | -202 | 2.015 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 697 | -1094 | 2.570 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 24 | -48 | 3.060 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -313 | 1.397 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 600 | 319 | 0.468 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1554 | -629 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 645 | -164 | 1.255 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 573 | -212 | 1.369 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.846 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.656 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.253 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.267 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1022 | -387 | 1.379 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.651 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.444 | |
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 | 297 | -192 | 1.645 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2246 | 625 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.468 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.599 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 169 | 0.587 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.504 |
ONNO | NO dimer | 6 | B2 | 429 | 733 | 304 | 0.586 |