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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 CISD/cc-pCVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NO Nitric oxide 1 Σ 1876 2648 772 0.708
PO Phosphorus monoxide 1 Σ 1220 4931 3711 0.247
SNO Nitrogen oxide sulfide 1 A' 1527 2011 484 0.759
SNO Nitrogen oxide sulfide 3 A' 792 528 -265 1.502
NSO sulfinyl amidogen 2 A' 1010 782 -228 1.292