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 B3PW91/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.678
C2H6O2S Dimethyl sulfone 20 B1 262 216 -46 1.212
CH2I2 Diiodomethane 3 A1 704 498 -206 1.415
CH2I2 Diiodomethane 4 A1 285 117 -168 2.446
CH2I2 Diiodomethane 7 B1 896 723 -173 1.239
CH2I2 Diiodomethane 9 B2 738 591 -147 1.249
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.347
CH3CH2CH2CH3 Butane 5 Ag 1442 423 -1019 3.413
CH3CH2CH2CH3 Butane 8 Ag 1151 846 -305 1.361
CH3CH2CH2CH3 Butane 36 Bu 271 3105 2834 0.087
C3F6 hexafluoropropene 21 A" 60 38 -22 1.585
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 689 -2390 4.467
H2CS- thioformaldehyde anion 4 B1 450 253 -197 1.776
CFCl2 dichlorofluoromethyl radical 2 A' 747 599 -148 1.247
CH2Cl chloromethyl radical 4 B1 402 239 -163 1.684
TeO2 Tellurium Dioxide 1 A1 823 293 -530 2.805
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.505
BCl3+ Boron Trichloride cation 3 E' 1104 831 -273 1.328
C3 carbon trimer 3 Πu 63 94 30 0.676
S3 Sulfur trimer 2 A1 281 616 335 0.456
NI3 Nitrogen triiodide 3 E 354 544 190 0.651
XeF4 Xenon tetrafluoride 5 B2u 216 163 -53 1.328
SiH2D2 silane-d2 6 B1 2183 1615 -568 1.352
SiH2D2 silane-d2 8 B2 1601 2234 633 0.717
GeF Germanium monofluoride 1 Σ 809 659 -150 1.228
B5H9 pentaborane9 13 B1 240 621 381 0.386
B5H9 pentaborane9 16 B2 1036 808 -228 1.282
B5H9 pentaborane9 18 B2 600 487 -113 1.231
B5H9 pentaborane9 22 E 1409 1066 -343 1.321
OPCl Phosphorus oxychloride 2 A' 308 504 196 0.612
OPCl Phosphorus oxychloride 3 A' 492 308 -184 1.599
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.317
NH2NN+ hydrazoic acid, protonated 6 A' 489 283 -206 1.728
H2CNCN cyanamide, methylene 3 A' 2208 3073 865 0.718
H2CNCN cyanamide, methylene 4 A' 1621 2312 691 0.701
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.409
SNO Nitrogen oxide sulfide 3 A' 792 511 -281 1.551
ONNO NO dimer 1 A1 1868 418 -1450 4.467
ONNO NO dimer 5 B2 1789 741 -1048 2.415
INO Nitrosyl iodide 2 A' 216 524 308 0.412
INO Nitrosyl iodide 3 A' 470 246 -224 1.914