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Bad vibrational frequency predictions

19 02 11 15 45

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