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 wB97X-D/6-311G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 356 156 0.561
C2Cl6 hexachloroethane 4 A1u 61 87 26 0.700
CH3CHO+ acetaldehyde cation 15 A" 145 89 -56 1.635
CH2I2 Diiodomethane 3 A1 704 500 -204 1.409
CH2I2 Diiodomethane 4 A1 285 122 -163 2.345
CH2I2 Diiodomethane 7 B1 896 739 -157 1.213
CH2I2 Diiodomethane 9 B2 738 609 -129 1.213
CH3SCH3+ dimethyl sulfide cation 15 B1 172 127 -45 1.350
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 100 -22 1.215
CH3CH2CH2CH3 Butane 5 Ag 1442 436 -1006 3.306
CH3CH2CH2CH3 Butane 8 Ag 1151 855 -296 1.347
CH3CH2CH2CH3 Butane 36 Bu 271 3117 2846 0.087
C3F6 hexafluoropropene 21 A" 60 28 -32 2.171
CF3CHF2 pentafluoroethane 18 torsion A" 75 62 -13 1.200
CH3CHFCH3 2-Fluoropropane 27 A" 243 201 -42 1.211
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1053 -338 1.320
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1295 405 0.687
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 698 -2381 4.413
C6H6 Benzvalene 10 A1 996 774 -222 1.287
H2CS- thioformaldehyde anion 4 B1 450 -82 -532 -5.501
SiF2+ Silicon difluoride cation 2 A1 350 285 -65 1.227
CFCl2 dichlorofluoromethyl radical 2 A' 747 614 -133 1.217
CH3 Methyl radical 2 torsion A2" 606 470 -136 1.290
CHCl2 dichloromethyl radical 4 A' 190 312 122 0.609
CH2Cl chloromethyl radical 4 B1 402 -87 -489 -4.644
CaBr2 Calcium dibromide 3 Πu 72 31 -41 2.313
ZnF Zinc monofluoride 1 Σ 616 463 -153 1.331
OClO- Chlorine dioxide anion 2 A1 418 348 -70 1.202
BCl3+ Boron Trichloride cation 3 E' 1104 805 -298 1.370
AsSe Arsenic monoselenide 1 Σ 280 431 151 0.650
SiC2 Silicon dicarbide 3 B2 196 126 -70 1.559
C3 carbon trimer 3 Πu 63 92 28 0.690
S3 Sulfur trimer 2 A1 281 603 322 0.466
NI3 Nitrogen triiodide 3 E 354 579 225 0.612
SiH2D2 silane-d2 6 B1 2183 1620 -563 1.347
SiH2D2 silane-d2 8 B2 1601 2242 641 0.714
H3O+ hydronium cation 2 A1 954 704 -251 1.356
Br3- tribromide anion 2 Σu 214 152 -62 1.410
GeF Germanium monofluoride 1 Σ 809 661 -148 1.224
B5H9 pentaborane9 13 B1 240 610 370 0.394
B5H9 pentaborane9 16 B2 1036 819 -217 1.265
B5H9 pentaborane9 22 E 1409 1093 -316 1.289
OPCl Phosphorus oxychloride 2 A' 308 498 190 0.618
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.572
H2OH2O water dimer 6 A' 311 448 137 0.695
H2OH2O water dimer 7 A' 143 231 88 0.619
H2OH2O water dimer 8 A' 103 156 53 0.661
H2OH2O water dimer 10 A" 523 747 224 0.700
H2OH2O water dimer 11 A" 108 185 77 0.585
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.306
NH2NN+ hydrazoic acid, protonated 6 A' 489 242 -247 2.017
H2CNCN cyanamide, methylene 3 A' 2208 3091 883 0.714
H2CNCN cyanamide, methylene 4 A' 1621 2362 741 0.686
C2H3NO Nitrosoethylene 11 A' 490 354 -136 1.384
SNO Nitrogen oxide sulfide 3 A' 792 525 -267 1.509
ONNO NO dimer 2 A1 239 419 179 0.572
ONNO NO dimer 3 A1 135 368 233 0.366
ONNO NO dimer 4 torsion A2 117 243 126 0.482
ONNO NO dimer 6 B2 429 768 339 0.559