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 B2PLYP=FULLultrafine/6-31G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.589
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.207
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.344
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.355
CH3CH2CH2CH3 Butane 8 Ag 1151 859 -292 1.340
CH3CH2CH2CH3 Butane 36 Bu 271 3158 2887 0.086
C3F6 hexafluoropropene 21 A" 60 32 -28 1.848
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1060 -331 1.312
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1295 405 0.687
C3H6O Oxetane 18 B1 90 -4 -94 -23.026
C3O2 Carbon suboxide 7 Πu 61 125 64 0.489
HCNO fulminic acid 5 torsion Π 224 -168 -392 -1.333
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 704 -2375 4.373
C6H6 Benzvalene 10 A1 996 783 -213 1.272
H2CS- thioformaldehyde anion 4 B1 450 -165 -615 -2.725
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 267 -70 1.261
GeO2 Germanium dioxide 3 Πu 196 162 -33 1.206
CFCl2 dichlorofluoromethyl radical 2 A' 747 622 -125 1.201
CH3 Methyl radical 2 torsion A2" 606 446 -161 1.360
CHCl2 dichloromethyl radical 4 A' 190 311 121 0.610
CH2Cl chloromethyl radical 4 B1 402 -134 -536 -2.992
BeBr2 Beryllium bromide 3 Πu 207 357 150 0.579
OClO- Chlorine dioxide anion 2 A1 418 345 -73 1.213
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.202
C3O Tricarbon monoxide 5 Π 109 191 82 0.571
AsSe Arsenic monoselenide 1 Σ 280 538 258 0.521
SiC2 Silicon dicarbide 3 B2 196 148 -49 1.328
C3 carbon trimer 3 Πu 63 183 120 0.346
S3 Sulfur trimer 2 A1 281 565 284 0.497
SiH2D2 silane-d2 6 B1 2183 1663 -520 1.312
SiH2D2 silane-d2 8 B2 1601 2301 700 0.696
B5H9 pentaborane9 13 B1 240 636 396 0.378
B5H9 pentaborane9 16 B2 1036 819 -217 1.265
B5H9 pentaborane9 18 B2 600 486 -114 1.235
B5H9 pentaborane9 22 E 1409 1117 -292 1.261
OBrO Bromine dioxide radical 3 B2 849 5004 4156 0.170
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.624
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.647
H2OH2O water dimer 7 A' 143 215 72 0.664
H2OH2O water dimer 11 A" 108 169 61 0.641
H2OH2O water dimer 12 A" 88 67 -21 1.317
CHFCl Chlorofluoromethyl radical 6 A 540 407 -133 1.328
NH2NN+ hydrazoic acid, protonated 6 A' 489 363 -126 1.348
H2CNCN cyanamide, methylene 3 A' 2208 3132 924 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2260 639 0.717
C2H3NO Nitrosoethylene 11 A' 490 347 -143 1.411
SNO Nitrogen oxide sulfide 3 A' 792 541 -252 1.466
ONNO NO dimer 2 A1 239 365 126 0.656
ONNO NO dimer 3 A1 135 321 186 0.420
ONNO NO dimer 4 torsion A2 117 255 138 0.459
ONNO NO dimer 6 B2 429 683 253 0.629
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.121