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 LSDA/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CH2CH2CH3 Butane 5 Ag 1442 421 -1021 3.427
CH3CH2CH2CH3 Butane 8 Ag 1151 841 -310 1.369
CH3CH2CH2CH3 Butane 36 Bu 271 3052 2781 0.089
C3F6 hexafluoropropene 21 A" 60 39 -21 1.552
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.695
H2CS- thioformaldehyde anion 4 B1 450 307 -143 1.466
LiOH lithium hydroxide 3 Π 257 379 123 0.676
C3 carbon trimer 3 Πu 63 -9 -72 -7.190
NI3 Nitrogen triiodide 3 E 354 515 161 0.688
B2H6 Diborane 14 B2u 369 273 -96 1.353
B5H9 pentaborane9 13 B1 240 610 370 0.394
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 22 E 1409 1013 -396 1.390
INO Nitrosyl iodide 2 A' 216 523 307 0.413
INO Nitrosyl iodide 3 A' 470 252 -218 1.862
ZnCN Zinc monocyanide 3 Π 212 175 -37 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 213 -49 1.232