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 PBE1PBE/6-31G(2df,p)
Calculated values were scaled by 0.957.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 311 111 0.643
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.309
CHONH2 formamide 12 torsion A" 289 162 -126 1.779
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.364
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.550
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3002 2731 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.678
C3F6 hexafluoropropene 21 A" 60 28 -32 2.179
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.366
C3H6O Oxetane 18 B1 90 48 -42 1.860
HCNO fulminic acid 5 torsion Π 224 177 -48 1.269
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.575
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.284
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -54 -504 -8.315
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.273
CH3 Methyl radical 2 torsion A2" 606 450 -157 1.349
CH2OH Hydroxymethyl radical 9 torsion A 234 415 181 0.563
HCCN cyanomethylene 5 Π 129 -245 -374 -0.526
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CH2Cl chloromethyl radical 4 B1 402 111 -291 3.635
BF3+ boron trifluoride cation 5 B2 1791 703 -1088 2.548
GaF3 Gallium trifluoride 4 E' 192 108 -84 1.781
BCl3+ Boron Trichloride cation 3 E' 1104 789 -314 1.398
AsSe Arsenic monoselenide 1 Σ 280 439 159 0.638
Li2O dilithium oxide 3 Πu 112 160 48 0.699
C3 carbon trimer 3 Πu 63 115 52 0.552
S3 Sulfur trimer 2 A1 281 602 321 0.467
SiH2D2 silane-d2 6 B1 2183 1554 -629 1.404
SiH2D2 silane-d2 8 B2 1601 2150 549 0.745
B4H10 Tetraborane(10) 10 A1 827 637 -190 1.298
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.378
B4H10 Tetraborane(10) 12 A1 559 195 -364 2.871
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.671
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 470 -130 1.276
B5H9 pentaborane9 22 E 1409 1019 -390 1.383
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.625
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.658
H2OH2O water dimer 7 A' 143 213 70 0.672
H2OH2O water dimer 8 A' 103 151 48 0.684
H2OH2O water dimer 11 A" 108 166 58 0.652
H2OH2O water dimer 12 A" 88 23 -65 3.910
H2POH Phosphinous acid 9 A" 375 259 -116 1.448
Mg2 Magnesium diatomic 1 Σg 48 91 43 0.524
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.373
NH2NN+ hydrazoic acid, protonated 6 A' 489 295 -194 1.656
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2245 624 0.722
C2H3NO Nitrosoethylene 11 A' 490 325 -165 1.509
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.613
ONNO NO dimer 2 A1 239 408 169 0.586
ONNO NO dimer 3 A1 135 326 192 0.412
ONNO NO dimer 4 torsion A2 117 236 119 0.496
ONNO NO dimer 6 B2 429 733 304 0.586
AlNC Aluminum isocyanide 3 Π 100 73 -27 1.370
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.618