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 B97D3/6-311G*
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 0.562
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.253
C2H2 Acetylene 4 Πg 612 481 -131 1.273
CH2I2 Diiodomethane 3 A1 704 456 -248 1.543
CH2I2 Diiodomethane 4 A1 285 113 -172 2.523
CH2I2 Diiodomethane 7 B1 896 713 -183 1.256
CH2I2 Diiodomethane 9 B2 738 508 -230 1.452
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.456
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.267
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.264
CH3CH2CH2CH3 Butane 5 Ag 1442 422 -1020 3.418
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.392
CH3CH2CH2CH3 Butane 36 Bu 271 3038 2767 0.089
CHSNH2 thioformamide 12 A" 393 314 -79 1.253
C3F6 hexafluoropropene 21 A" 60 18 -42 3.421
C2H2N2O Furazan 15 B2 888 733 -155 1.211
CF3CHF2 pentafluoroethane 18 torsion A" 75 62 -13 1.204
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1003 -388 1.387
HCNO fulminic acid 5 torsion Π 224 -268 -492 -0.837
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 654 -2425 4.708
HCCBr bromoacetylene 5 Π 295 244 -51 1.207
C6H6 Benzvalene 10 A1 996 751 -245 1.326
H2CS- thioformaldehyde anion 4 B1 450 -211 -661 -2.133
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 258 -79 1.304
CFCl2 dichlorofluoromethyl radical 2 A' 747 568 -179 1.315
CH3 Methyl radical 2 torsion A2" 606 463 -143 1.309
CH2Cl chloromethyl radical 4 B1 402 -159 -561 -2.523
SF4 Sulfur tetrafluoride 3 A1 532 441 -91 1.205
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.216
SF4 Sulfur tetrafluoride 7 B1 353 291 -62 1.214
IF5 pentafluoroiodine 3 A1 318 263 -55 1.209
CaBr2 Calcium dibromide 3 Πu 72 19 -53 3.868
NCl3 nitrogen trichloride 3 E 642 471 -171 1.362
OClO- Chlorine dioxide anion 2 A1 418 306 -112 1.364
BCl3+ Boron Trichloride cation 3 E' 1104 826 -277 1.336
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.407
SiC2 Silicon dicarbide 3 B2 196 154 -42 1.276
C3 carbon trimer 3 Πu 63 33 -30 1.920
C4 Carbon tetramer 4 Πg 323 258 -65 1.254
S3 Sulfur trimer 2 A1 281 537 256 0.524
SeF4 Selenium tetrafluoride 7 B1 250 196 -54 1.273
SeF4 Selenium tetrafluoride 9 B2 409 339 -70 1.206
H3O+ hydronium cation 2 A1 954 740 -215 1.290
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
HBNH Boranimine 5 Π 461 362 -99 1.273
B5H9 pentaborane9 13 B1 240 610 370 0.393
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 483 -117 1.243
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 443 135 0.696
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.762
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
NH2NN+ hydrazoic acid, protonated 6 A' 489 291 -198 1.680
H2CNCN cyanamide, methylene 3 A' 2208 3006 798 0.735
H2CNCN cyanamide, methylene 4 A' 1621 2222 601 0.729
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.435
SNO Nitrogen oxide sulfide 3 A' 792 514 -279 1.543
ONNO NO dimer 2 A1 239 382 143 0.626
ONNO NO dimer 3 A1 135 275 140 0.489
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 656 227 0.654
SSCl2 Thiothionyl chloride 5 A" 377 305 -72 1.238
AlNC Aluminum isocyanide 3 Π 100 79 -21 1.269
ZnCN Zinc monocyanide 2 Σ 418 299 -119 1.399
ZnCN Zinc monocyanide 3 Π 212 151 -61 1.408