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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 B97D3/6-31G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 339 139 0.589
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.211
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.242
C2H2 Acetylene 4 Πg 612 489 -123 1.251
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.461
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.250
CH3CH2CH2CH3 Butane 5 Ag 1442 421 -1021 3.426
CH3CH2CH2CH3 Butane 8 Ag 1151 829 -322 1.389
CH3CH2CH2CH3 Butane 36 Bu 271 3064 2793 0.088
CHSNH2 thioformamide 12 A" 393 304 -89 1.293
C3F6 hexafluoropropene 21 A" 60 8 -52 7.111
CF3CHF2 pentafluoroethane 18 torsion A" 75 62 -13 1.205
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
F2CCCF2 tetrafluoroallene 11 E 90 70 -20 1.292
C3O2 Carbon suboxide 7 Πu 61 121 60 0.503
HCNO fulminic acid 5 torsion Π 224 -232 -457 -0.964
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.625
C6H6 Benzvalene 10 A1 996 760 -236 1.311
H2CS- thioformaldehyde anion 4 B1 450 -214 -664 -2.104
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 249 -88 1.351
LiOH lithium hydroxide 3 Π 257 213 -44 1.207
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.303
CH3 Methyl radical 2 torsion A2" 606 459 -147 1.320
CH2Cl chloromethyl radical 4 B1 402 -116 -518 -3.479
HNC+ hydrogen isocyanide cation 3 Π 578 456 -121 1.266
SF4 Sulfur tetrafluoride 4 A1 228 180 -48 1.267
BeBr2 Beryllium bromide 3 Πu 207 349 142 0.593
NCl3 nitrogen trichloride 3 E 642 488 -154 1.317
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.289
BCl3+ Boron Trichloride cation 3 E' 1104 830 -274 1.330
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.447
C3O Tricarbon monoxide 5 Π 109 178 69 0.613
SiC2 Silicon dicarbide 3 B2 196 150 -46 1.305
C3 carbon trimer 3 Πu 63 123 59 0.517
S3 Sulfur trimer 2 A1 281 552 271 0.509
NH4 Ammonium radical 2 E 1581 1269 -312 1.246
GeF Germanium monofluoride 1 Σ 809 673 -136 1.202
B5H9 pentaborane9 13 B1 240 618 378 0.388
B5H9 pentaborane9 16 B2 1036 788 -248 1.315
B5H9 pentaborane9 18 B2 600 483 -117 1.241
B5H9 pentaborane9 22 E 1409 1066 -343 1.322
OPCl Phosphorus oxychloride 2 A' 308 461 153 0.667
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.376
NH2NN+ hydrazoic acid, protonated 6 A' 489 237 -252 2.067
H2CNCN cyanamide, methylene 3 A' 2208 3027 819 0.729
H2CNCN cyanamide, methylene 4 A' 1621 2227 606 0.728
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.460
SNO Nitrogen oxide sulfide 3 A' 792 509 -284 1.557
ONNO NO dimer 2 A1 239 388 149 0.616
ONNO NO dimer 3 A1 135 278 143 0.484
ONNO NO dimer 4 torsion A2 117 236 119 0.496
ONNO NO dimer 6 B2 429 659 230 0.651
SSCl2 Thiothionyl chloride 5 A" 377 314 -63 1.201
ZnCN Zinc monocyanide 3 Π 212 -71 -283 -2.972