return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 PBE1PBE/cc-pVTZ
Calculated values were scaled by 0.961.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.690
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
CHONH2 formamide 12 torsion A" 289 205 -83 1.406
CH3SCH3+ dimethyl sulfide cation 15 B1 172 123 -49 1.397
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.533
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.249
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.682
C3F6 hexafluoropropene 21 A" 60 37 -23 1.627
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.370
C3H6O Oxetane 18 B1 90 32 -58 2.818
C3O2 Carbon suboxide 7 Πu 61 47 -14 1.305
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.631
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.296
C6H6 Benzvalene 10 A1 996 747 -249 1.334
H2CS- thioformaldehyde anion 4 B1 450 209 -241 2.153
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.272
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.308
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.263
CH2OH Hydroxymethyl radical 9 torsion A 234 398 164 0.588
HCCN cyanomethylene 5 Π 129 -249 -378 -0.518
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 200 -202 2.015
BF3+ boron trifluoride cation 5 B2 1791 697 -1094 2.570
CaBr2 Calcium dibromide 3 Πu 72 24 -48 3.060
BCl3+ Boron Trichloride cation 3 E' 1104 790 -313 1.397
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
S3 Sulfur trimer 2 A1 281 600 319 0.468
SiH2D2 silane-d2 6 B1 2183 1554 -629 1.404
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
GeF Germanium monofluoride 1 Σ 809 645 -164 1.255
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 573 -212 1.369
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.846
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.656
Cl3- trichloride anion 2 Σu 327 261 -66 1.253
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 474 -126 1.267
B5H9 pentaborane9 22 E 1409 1022 -387 1.379
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.628
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.651
H2POH Phosphinous acid 9 A" 375 260 -115 1.444
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.550
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.362
NH2NN+ hydrazoic acid, protonated 6 A' 489 297 -192 1.645
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2246 625 0.722
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.468
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.599
ONNO NO dimer 2 A1 239 408 169 0.587
ONNO NO dimer 3 A1 135 312 177 0.431
ONNO NO dimer 4 torsion A2 117 232 115 0.504
ONNO NO dimer 6 B2 429 733 304 0.586