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 MP2/Sadlej_pVTZ
Calculated values were scaled by 0.9621.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 315 115 0.635
C2H2 Acetylene 4 Πg 612 396 -216 1.546
C5H12 Pentane 23 A2 131 97 -34 1.354
C6H5F Fluorobenzene 18 B1 685 465 -220 1.473
NO Nitric oxide 1 Σ 1876 3742 1866 0.501
NO2 Nitrogen dioxide 3 B2 1618 2223 605 0.728