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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 wB97X-D/aug-cc-pVDZ
Calculated values were scaled by 0.9573.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.473
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 30 Bu 1461 2914 1453 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 2993 2722 0.091
C3O2 Carbon suboxide 7 Πu 61 -70 -131 -0.867
H2CS- thioformaldehyde anion 4 B1 450 294 -156 1.533
AsSe Arsenic monoselenide 1 Σ 280 412 132 0.679
S3 Sulfur trimer 2 A1 281 596 315 0.472
SiH2D2 silane-d2 6 B1 2183 1504 -679 1.452
SiH2D2 silane-d2 8 B2 1601 2081 480 0.769
Br3- tribromide anion 2 Σu 214 139 -75 1.539
GeF Germanium monofluoride 1 Σ 809 628 -181 1.289
C4 Carbon tetramer 4 Πg 323 251 -72 1.288
C3 carbon trimer 3 Πu 63 -118 -181 -0.539
SiC2 Silicon dicarbide 3 B2 196 -90 -286 -2.184
C3O Tricarbon monoxide 5 Π 109 77 -32 1.413
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.699
BCl3+ Boron Trichloride cation 3 E' 1104 766 -338 1.441
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.612
CH2Cl chloromethyl radical 4 B1 402 173 -229 2.329
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.264
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.339
C6H6 Benzvalene 10 A1 996 736 -260 1.353
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2409 4.597
F2CCCF2 tetrafluoroallene 11 E 90 71 -19 1.266
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
CH3CHFCH3 2-Fluoropropane 27 A" 243 186 -57 1.305
C3F6 hexafluoropropene 21 A" 60 32 -28 1.874
CH3SCH3+ dimethyl sulfide cation 15 B1 172 124 -48 1.388
CH3CHO+ acetaldehyde cation 15 A" 145 106 -39 1.373
BH3PH3 borane phosphine 12 E 447 351 -96 1.274
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
H2OH2O water dimer 8 A' 103 156 53 0.662
H2OH2O water dimer 11 A" 108 157 49 0.690
H2OH2O water dimer 12 A" 88 128 40 0.685
NH2NN+ hydrazoic acid, protonated 6 A' 489 352 -137 1.389
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2248 627 0.721
C2H3NO Nitrosoethylene 11 A' 490 339 -151 1.445
ONNO NO dimer 2 A1 239 408 169 0.586
ONNO NO dimer 3 A1 135 342 207 0.394
ONNO NO dimer 4 torsion A2 117 205 88 0.570
ONNO NO dimer 6 B2 429 746 317 0.575