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/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.208
CH2I2 Diiodomethane 3 A1 704 496 -208 1.420
CH2I2 Diiodomethane 4 A1 285 118 -167 2.421
CH2I2 Diiodomethane 7 B1 896 731 -165 1.226
CH2I2 Diiodomethane 9 B2 738 592 -146 1.246
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.273
CH3CH2CH2CH3 Butane 5 Ag 1442 426 -1016 3.383
CH3CH2CH2CH3 Butane 8 Ag 1151 849 -302 1.355
CH3CH2CH2CH3 Butane 36 Bu 271 3120 2849 0.087
CHSNH2 thioformamide 12 A" 393 327 -66 1.203
C3F6 hexafluoropropene 21 A" 60 39 -21 1.551
HCNO fulminic acid 5 torsion Π 224 -94 -318 -2.396
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.432
H2CS- thioformaldehyde anion 4 B1 450 224 -226 2.012
CFCl2 dichlorofluoromethyl radical 2 A' 747 606 -141 1.233
CH2Cl chloromethyl radical 4 B1 402 189 -213 2.127
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.089
C3 carbon trimer 3 Πu 63 150 86 0.424
S3 Sulfur trimer 2 A1 281 586 305 0.480
NI3 Nitrogen triiodide 3 E 354 525 171 0.674
XeF4 Xenon tetrafluoride 5 B2u 216 162 -54 1.333
SiH2D2 silane-d2 6 B1 2183 1641 -542 1.330
SiH2D2 silane-d2 8 B2 1601 2270 669 0.705
GeF Germanium monofluoride 1 Σ 809 658 -151 1.229
B5H9 pentaborane9 13 B1 240 624 384 0.385
B5H9 pentaborane9 16 B2 1036 817 -219 1.269
B5H9 pentaborane9 18 B2 600 483 -117 1.243
B5H9 pentaborane9 22 E 1409 1092 -317 1.291
OPCl Phosphorus oxychloride 2 A' 308 496 188 0.621
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.618
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.317
H2CNCN cyanamide, methylene 3 A' 2208 3098 890 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2244 623 0.723
C2H3NO Nitrosoethylene 11 A' 490 352 -138 1.392
SNO Nitrogen oxide sulfide 3 A' 792 532 -260 1.489
ONNO NO dimer 2 A1 239 368 129 0.650
ONNO NO dimer 3 A1 135 301 167 0.446
ONNO NO dimer 4 torsion A2 117 249 132 0.469
ONNO NO dimer 6 B2 429 689 260 0.622
INO Nitrosyl iodide 2 A' 216 504 288 0.428
INO Nitrosyl iodide 3 A' 470 236 -234 1.990