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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=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
CHONH2 formamide 12 torsion A" 289 211 -78 1.370
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.311
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.516
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2987 2716 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
C3F6 hexafluoropropene 21 A" 60 39 -21 1.542
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 991 -400 1.404
C3H6O Oxetane 18 B1 90 -47 -137 -1.893
HCNO fulminic acid 5 torsion Π 224 -71 -295 -3.167
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.601
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.300
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 299 -151 1.507
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.281
CFCl2 dichlorofluoromethyl radical 2 A' 747 581 -166 1.285
CH3CHCH3 Isopropyl radical 5 A' 1468 3075 1607 0.477
CH3CHCH3 Isopropyl radical 6 A' 1440 2990 1550 0.482
CH3CHCH3 Isopropyl radical 12 A' 364 861 497 0.423
CH2OH Hydroxymethyl radical 9 torsion A 234 405 171 0.578
HCCN cyanomethylene 5 Π 129 -296 -425 -0.435
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 146 -256 2.762
BF3+ boron trifluoride cation 5 B2 1791 1112 -679 1.611
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.262
AsSe Arsenic monoselenide 1 Σ 280 496 216 0.565
SiC2 Silicon dicarbide 3 B2 196 154 -43 1.279
C3 carbon trimer 3 Πu 63 135 72 0.470
S3 Sulfur trimer 2 A1 281 557 276 0.505
SiH2D2 silane-d2 6 B1 2183 1572 -611 1.389
SiH2D2 silane-d2 8 B2 1601 2175 574 0.736
GeF Germanium monofluoride 1 Σ 809 626 -183 1.292
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.424
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.650
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.643
B4H10 Tetraborane(10) 36 B2 236 349 113 0.676
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 463 -137 1.296
B5H9 pentaborane9 22 E 1409 1048 -361 1.345
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.714
H2OH2O water dimer 8 A' 103 151 48 0.681
H2OH2O water dimer 12 A" 88 126 38 0.699
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2156 535 0.752
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.449
SNO Nitrogen oxide sulfide 3 A' 792 511 -281 1.549
ONNO NO dimer 2 A1 239 353 114 0.678
ONNO NO dimer 3 A1 135 286 151 0.471
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 664 235 0.646