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 B2PLYP=FULLultrafine/aug-cc-pVDZ
Calculated values were scaled by 0.9623.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.679
C2H6O2S Dimethyl sulfone 20 B1 262 182 -80 1.436
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.373
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.514
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 3007 2736 0.090
C3F6 hexafluoropropene 21 A" 60 38 -22 1.569
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 980 -411 1.419
C3H6O Oxetane 18 B1 90 -37 -127 -2.431
C3H6O Oxetane 23 B2 1228 982 -246 1.251
C3O2 Carbon suboxide 7 Πu 61 -57 -118 -1.077
HCNO fulminic acid 5 torsion Π 224 -205 -429 -1.095
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2419 4.669
C6H6 Benzvalene 10 A1 996 733 -263 1.358
H2CS- thioformaldehyde anion 4 B1 450 284 -166 1.582
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 261 -76 1.289
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.323
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.260
C2H Ethynyl radical 3 torsion Π 372 -106 -477 -3.521
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 124 -278 3.247
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.300
N2O4 Dinitrogen tetroxide 9 B2u 265 199 -66 1.330
AsSe Arsenic monoselenide 1 Σ 280 522 242 0.537
SiC2 Silicon dicarbide 3 B2 196 -131 -328 -1.497
C3 carbon trimer 3 Πu 63 -80 -143 -0.793
C4 Carbon tetramer 4 Πg 323 151 -172 2.135
S3 Sulfur trimer 2 A1 281 540 259 0.520
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
GeF Germanium monofluoride 1 Σ 809 612 -197 1.321
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 456 -144 1.317
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OBrO Bromine dioxide radical 3 B2 849 38491 37642 0.022
OPCl Phosphorus oxychloride 2 A' 308 457 149 0.673
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.788
ClOF3 Chlorine trifluoride oxide 5 A' 319 253 -66 1.259
ClOF3 Chlorine trifluoride oxide 9 A" 412 320 -92 1.286
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.396
H2CNCN cyanamide, methylene 3 A' 2208 2986 778 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2144 523 0.756
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.461
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.544
ONNO NO dimer 2 A1 239 345 105 0.694
ONNO NO dimer 3 A1 135 287 153 0.468
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 654 225 0.656
AlNC Aluminum isocyanide 3 Π 100 79 -21 1.272
ClONO chlorine nitrite 4 A' 406 323 -83 1.256