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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-pVQZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.680
CH3CHO+ acetaldehyde cation 15 A" 145 68 -77 2.127
CH3SCH3+ dimethyl sulfide cation 15 B1 172 130 -42 1.321
CH3CH2CH2CH3 Butane 5 Ag 1442 435 -1007 3.317
CH3CH2CH2CH3 Butane 8 Ag 1151 851 -300 1.352
CH3CH2CH2CH3 Butane 25 Bg 803 1506 703 0.533
CH3CH2CH2CH3 Butane 36 Bu 271 3116 2845 0.087
CH3CHFCH3 2-Fluoropropane 27 A" 243 192 -51 1.266
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.431
H2CS- thioformaldehyde anion 4 B1 450 307 -143 1.466
CFCl2 dichlorofluoromethyl radical 2 A' 747 604 -143 1.236
CH2Cl chloromethyl radical 4 B1 402 210 -192 1.915
BCl3+ Boron Trichloride cation 3 E' 1104 783 -321 1.410
AsSe Arsenic monoselenide 1 Σ 280 432 152 0.647
SiC2 Silicon dicarbide 3 B2 196 159 -38 1.236
C3 carbon trimer 3 Πu 63 -48 -111 -1.325
S3 Sulfur trimer 2 A1 281 630 349 0.446
SiH2D2 silane-d2 6 B1 2183 1607 -576 1.359
SiH2D2 silane-d2 8 B2 1601 2223 622 0.720
GeF Germanium monofluoride 1 Σ 809 671 -138 1.206
B5H9 pentaborane9 13 B1 240 614 374 0.391
B5H9 pentaborane9 16 B2 1036 824 -212 1.258
B5H9 pentaborane9 22 E 1409 1087 -322 1.296
OPCl Phosphorus oxychloride 2 A' 308 513 205 0.601
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.563
H2OH2O water dimer 8 A' 103 163 60 0.633
H2OH2O water dimer 11 A" 108 167 59 0.645
H2OH2O water dimer 12 A" 88 133 45 0.659
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.306
NH2NN+ hydrazoic acid, protonated 6 A' 489 344 -145 1.423
C2H3NO Nitrosoethylene 11 A' 490 357 -133 1.372
SNO Nitrogen oxide sulfide 3 A' 792 516 -276 1.535
ONNO NO dimer 2 A1 239 428 189 0.559
ONNO NO dimer 3 A1 135 350 216 0.384
ONNO NO dimer 4 torsion A2 117 220 103 0.532
ONNO NO dimer 6 B2 429 783 354 0.548