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
B3PW91/6-311+G(3df,2p)
Calculated values were scaled by 0.9573.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.262 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.376 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.562 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 808 | -343 | 1.424 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2967 | 2696 | 0.091 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.845 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 23 | -38 | 2.598 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.679 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 303 | -147 | 1.483 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.297 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 231 | -171 | 1.743 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 30 | -42 | 2.410 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 799 | -305 | 1.381 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2138 | 537 | 0.749 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -189 | 1.305 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.339 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 466 | -134 | 1.289 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1020 | -389 | 1.381 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.675 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.369 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 256 | -233 | 1.909 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2939 | 731 | 0.751 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2213 | 592 | 0.733 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.468 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.617 | |
ONNO | NO dimer | 1 | A1 | 1868 | 395 | -1473 | 4.728 | |
ONNO | NO dimer | 5 | B2 | 1789 | 709 | -1080 | 2.522 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.258 |