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
B3PW91/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.678 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.212 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 498 | -206 | 1.415 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.446 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 723 | -173 | 1.239 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 591 | -147 | 1.249 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.347 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 423 | -1019 | 3.413 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 846 | -305 | 1.361 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3105 | 2834 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.585 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 689 | -2390 | 4.467 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 253 | -197 | 1.776 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 599 | -148 | 1.247 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 239 | -163 | 1.684 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 293 | -530 | 2.805 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.505 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 831 | -273 | 1.328 | |
C3 | carbon trimer | 3 | Πu | 63 | 94 | 30 | 0.676 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 616 | 335 | 0.456 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 544 | 190 | 0.651 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 163 | -53 | 1.328 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1615 | -568 | 1.352 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2234 | 633 | 0.717 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 659 | -150 | 1.228 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 808 | -228 | 1.282 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 487 | -113 | 1.231 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1066 | -343 | 1.321 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 504 | 196 | 0.612 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 308 | -184 | 1.599 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.317 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 283 | -206 | 1.728 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3073 | 865 | 0.718 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2312 | 691 | 0.701 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.409 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.551 | |
ONNO | NO dimer | 1 | A1 | 1868 | 418 | -1450 | 4.467 | |
ONNO | NO dimer | 5 | B2 | 1789 | 741 | -1048 | 2.415 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 524 | 308 | 0.412 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 246 | -224 | 1.914 |