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 PBEPBEultrafine/6-31G(2df,p)
Calculated values were scaled by 0.9897.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.619
C2H6O2S Dimethyl sulfone 20 B1 262 187 -75 1.398
C2H2 Acetylene 4 Πg 612 477 -135 1.282
CH3SCH3+ dimethyl sulfide cation 15 B1 172 110 -62 1.563
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.535
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3020 2749 0.090
CHSNH2 thioformamide 12 A" 393 322 -71 1.221
C3F6 hexafluoropropene 13 A' 289 236 -53 1.223
C3F6 hexafluoropropene 21 A" 60 31 -29 1.956
C3O2 Carbon suboxide 7 Πu 61 88 27 0.690
HCNO fulminic acid 5 torsion Π 224 -277 -501 -0.809
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2418 4.661
H2CS- thioformaldehyde anion 4 B1 450 -149 -599 -3.028
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.309
CH3 Methyl radical 2 torsion A2" 606 466 -140 1.300
CH2Cl chloromethyl radical 4 B1 402 116 -286 3.461
GaF3 Gallium trifluoride 4 E' 192 101 -91 1.896
BeBr2 Beryllium bromide 3 Πu 207 296 89 0.698
OClO- Chlorine dioxide anion 2 A1 418 334 -84 1.250
BCl3+ Boron Trichloride cation 3 E' 1104 848 -256 1.301
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.405
C3 carbon trimer 3 Πu 63 98 34 0.648
C4 Carbon tetramer 4 Πg 323 199 -124 1.624
S3 Sulfur trimer 2 A1 281 577 296 0.487
N(SiH3)3 trisilylamine 18 E' 190 155 -35 1.228
NH4 Ammonium radical 2 E 1581 1264 -317 1.251
BH3PH3 borane phosphine 12 E 447 360 -87 1.243
B2H6 Diborane 14 B2u 369 296 -73 1.245
B5H9 pentaborane9 13 B1 240 589 349 0.407
B5H9 pentaborane9 16 B2 1036 768 -268 1.350
B5H9 pentaborane9 18 B2 600 468 -132 1.283
B5H9 pentaborane9 22 E 1409 1012 -397 1.392
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.642
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.724
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.386
NH2NN+ hydrazoic acid, protonated 6 A' 489 314 -175 1.557
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
C2H3NO Nitrosoethylene 11 A' 490 320 -170 1.530
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.598
ONNO NO dimer 2 A1 239 390 150 0.614
ONNO NO dimer 3 A1 135 297 163 0.452
ONNO NO dimer 4 torsion A2 117 241 124 0.484
ONNO NO dimer 6 B2 429 671 242 0.639
AlNC Aluminum isocyanide 3 Π 100 53 -47 1.876
ZnCN Zinc monocyanide 3 Π 212 102 -110 2.077