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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 CID/CEP-31G*
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NO Nitric oxide 1 Σ 1876 3331 1455 0.563