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 B97D3/aug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.652
C2H6O2S Dimethyl sulfone 13 A2 326 265 -61 1.230
C2H6O2S Dimethyl sulfone 19 B1 396 322 -74 1.230
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.409
C2H2 Acetylene 4 Πg 612 490 -122 1.248
C2H2+ acetylene cation 5 Πu 837 689 -148 1.215
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.415
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.254
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.265
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 76 -15 1.201
CH3CH2CH2CH3 Butane 5 Ag 1442 422 -1020 3.420
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 3051 2780 0.089
C3F6 hexafluoropropene 21 A" 60 25 -35 2.420
CH3CHFCH3 2-Fluoropropane 27 A" 243 199 -44 1.224
CH(CN)3 tricyanomethane 12 E 149 123 -26 1.209
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.423
C3O2 Carbon suboxide 7 Πu 61 -45 -106 -1.348
HCNO fulminic acid 5 torsion Π 224 -286 -511 -0.782
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2422 4.690
C6H6 Benzvalene 10 A1 996 747 -249 1.334
H2CS- thioformaldehyde anion 4 B1 450 237 -213 1.896
CH2ClCCCl 1,3-dichloropropyne 10 A' 89 72 -17 1.233
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 240 -97 1.404
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.302
CH3SO2NH2 methanesulfonamide 12 A' 533 444 -89 1.200
CH3SO2NH2 methanesulfonamide 21 A" 429 351 -78 1.221
CH2Cl chloromethyl radical 4 B1 402 129 -273 3.120
HNC+ hydrogen isocyanide cation 3 Π 578 435 -143 1.328
SF4 Sulfur tetrafluoride 3 A1 532 429 -103 1.240
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.242
SF4 Sulfur tetrafluoride 7 B1 353 283 -70 1.247
NCl3 nitrogen trichloride 3 E 642 502 -140 1.278
OClO- Chlorine dioxide anion 2 A1 418 316 -102 1.324
BCl3+ Boron Trichloride cation 3 E' 1104 828 -276 1.334
N2O4 Dinitrogen tetroxide 9 B2u 265 179 -86 1.482
SiC2 Silicon dicarbide 3 B2 196 -100 -296 -1.968
C3 carbon trimer 3 Πu 63 -132 -196 -0.480
C4 Carbon tetramer 4 Πg 323 72 -251 4.489
C4 Carbon tetramer 5 Πu 160 128 -32 1.253
S3 Sulfur trimer 2 A1 281 559 278 0.503
SeF4 Selenium tetrafluoride 7 B1 250 202 -48 1.235
Br3- tribromide anion 2 Σu 214 178 -36 1.205
GeF Germanium monofluoride 1 Σ 809 604 -205 1.339
BH3PH3 borane phosphine 12 E 447 358 -89 1.250
AlCN Aluminum monocyanide 3 Π 132 101 -30 1.300
B5H9 pentaborane9 13 B1 240 610 370 0.393
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 476 -124 1.261
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 2 A' 308 454 146 0.678
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.789
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.426
H2CNCN cyanamide, methylene 3 A' 2208 3013 805 0.733
H2CNCN cyanamide, methylene 4 A' 1621 2208 587 0.734
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.437
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.578
ONNO NO dimer 2 A1 239 392 153 0.611
ONNO NO dimer 3 A1 135 267 133 0.503
ONNO NO dimer 4 torsion A2 117 226 109 0.518
ONNO NO dimer 6 B2 429 657 228 0.653
AlNC Aluminum isocyanide 3 Π 100 48 -52 2.090
ZnCN Zinc monocyanide 2 Σ 418 341 -77 1.228
ZnCN Zinc monocyanide 3 Π 212 148 -64 1.428
NSO sulfinyl amidogen 3 A' 300 231 -69 1.296