return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 CCSD(T)/cc-pVTZ
Calculated values were scaled by 0.9748.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H4+ Ethylene cation 4 Au 84 -298 -382 -0.282
CHONH2 formamide 12 A" 289 -130 -419 -2.219
CF2CCl2 difluorodichloroethylene 7 B1 1327 563 -764 2.357
CF2CCl2 difluorodichloroethylene 8 B1 989 314 -675 3.153
CF2CCl2 difluorodichloroethylene 11 B2 564 449 -115 1.256
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.792
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 523 172 0.671
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 334 -875 3.623
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.312
C3H6O Oxetane 18 B1 90 -50 -140 -1.783
HCNO fulminic acid 5 Π 224 -204 -428 -1.101
GeH3CH3 methyl germane 11 E 848 3057 2209 0.277
GeH3CH3 methyl germane 12 E 506 1434 928 0.353
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH2OH Hydroxymethyl radical 9 A 234 420 186 0.557
C2H3+ vinyl cation 2 A1 2217 3290 1073 0.674
CH3CO Acetyl radical 4 A' 1420 3060 1640 0.464
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.645
NO2 Nitrogen dioxide 1 A1 1318 2626 1308 0.502
NO2 Nitrogen dioxide 2 A1 750 2397 1647 0.313
NO2 Nitrogen dioxide 3 B2 1618 2859 1241 0.566
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
SF5 Sulfur pentafluoride 7 E 818 545 -273 1.500
SF5Cl sulfur chloropentafluoride 3 A1 602 394 -208 1.528
SF5Cl sulfur chloropentafluoride 8 E 909 629 -280 1.446
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.521
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626