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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/daug-cc-pVQZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3F Methyl fluoride 2 A1 1464 3028 1564 0.484
CH3F Methyl fluoride 3 A1 1049 1502 453 0.698
CH3F Methyl fluoride 6 E 1182 3196 2014 0.370