return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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/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