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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=FULL/Sadlej_pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 328 128 0.610
C2H2 Acetylene 4 Πg 612 396 -216 1.545
C5H12 Pentane 23 A2 131 100 -31 1.311
C6H5F Fluorobenzene 18 B1 685 480 -205 1.426
C6H5F Fluorobenzene 19 B1 500 414 -86 1.208
NO Nitric oxide 1 Σ 1876 3868 1992 0.485
NO2 Nitrogen dioxide 3 B2 1618 2339 721 0.692