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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 wB97X-D/6-31G(2df,p)
Calculated values were scaled by 1.

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 262 214 -48 1.224
CH3CHO+ acetaldehyde cation 15 A" 145 91 -54 1.599
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.300
CH3CH2CH2CH3 Butane 5 Ag 1442 432 -1010 3.338
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.352
CH3CH2CH2CH3 Butane 36 Bu 271 3129 2858 0.087
C3F6 hexafluoropropene 21 A" 60 31 -29 1.960
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1055 -336 1.318
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1287 397 0.691
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2367 4.324
C6H6 Benzvalene 10 A1 996 785 -211 1.269
H2CS- thioformaldehyde anion 4 B1 450 40 -410 11.259
LiOH lithium hydroxide 1 Σ 3688 4094 406 0.901
SiF2+ Silicon difluoride cation 2 A1 350 283 -67 1.236
CFCl2 dichlorofluoromethyl radical 2 A' 747 608 -139 1.228
CH3 Methyl radical 2 torsion A2" 606 476 -131 1.274
HOCO Hydrocarboxyl radical 1 A' 3316 3718 402 0.892
CH3CHFCH3 2-Fluoropropane 27 A" 243 196 -47 1.242
CHCl2 dichloromethyl radical 4 A' 190 305 115 0.624
CH2Cl chloromethyl radical 4 B1 402 87 -315 4.616
GaF3 Gallium trifluoride 4 E' 192 120 -72 1.603
BeBr2 Beryllium bromide 3 Πu 207 301 94 0.687
BCl3+ Boron Trichloride cation 3 E' 1104 793 -310 1.391
AsSe Arsenic monoselenide 1 Σ 280 466 186 0.601
Li2O dilithium oxide 3 Πu 112 174 62 0.642
SiC2 Silicon dicarbide 3 B2 196 157 -39 1.249
C3 carbon trimer 3 Πu 63 146 83 0.434
S3 Sulfur trimer 2 A1 281 631 350 0.445
SiH2D2 silane-d2 6 B1 2183 1602 -581 1.363
SiH2D2 silane-d2 8 B2 1601 2216 615 0.722
Br3- tribromide anion 2 Σu 214 160 -54 1.337
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 822 -214 1.261
B5H9 pentaborane9 18 B2 600 498 -102 1.204
B5H9 pentaborane9 22 E 1409 1089 -320 1.294
OPCl Phosphorus oxychloride 2 A' 308 518 210 0.594
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.571
H2OH2O water dimer 7 A' 143 221 78 0.646
H2OH2O water dimer 8 A' 103 151 48 0.682
H2OH2O water dimer 11 A" 108 160 52 0.674
H2OH2O water dimer 12 A" 88 -45 -133 -1.961
CHFCl Chlorofluoromethyl radical 6 A 540 411 -129 1.315
NH2NN+ hydrazoic acid, protonated 6 A' 489 329 -160 1.487
H2CNCN cyanamide, methylene 3 A' 2208 3097 889 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2360 739 0.687
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.415
SNO Nitrogen oxide sulfide 3 A' 792 511 -281 1.549
ONNO NO dimer 2 A1 239 423 183 0.566
ONNO NO dimer 3 A1 135 372 238 0.361
ONNO NO dimer 4 torsion A2 117 234 117 0.501
ONNO NO dimer 6 B2 429 780 351 0.550
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.421