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/aug-cc-pVTZ
Calculated values were scaled by 0.9651.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 202 | -57 | 1.283 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.432 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.296 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.409 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 127 | -39 | 1.306 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.246 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.541 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2992 | 2721 | 0.091 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.586 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1003 | -388 | 1.387 | |
C3H6O | Oxetane | 18 | B1 | 90 | 36 | -53 | 2.474 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 195 | -53 | 1.274 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.646 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 294 | -156 | 1.529 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.273 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 580 | -167 | 1.289 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.256 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 206 | -196 | 1.949 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 797 | -307 | 1.385 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 400 | 120 | 0.700 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2155 | 554 | 0.743 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 626 | -183 | 1.292 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1028 | -381 | 1.370 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.677 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.684 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.684 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.370 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 319 | -170 | 1.531 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2229 | 608 | 0.727 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.461 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.599 | |
ONNO | NO dimer | 1 | A1 | 1868 | 406 | -1462 | 4.599 | |
ONNO | NO dimer | 5 | B2 | 1789 | 716 | -1073 | 2.500 |