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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 MP3=FULL/cc-pCVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO+ carbon monoxide cation 1 Σ 2184 2709 525 0.806
CN Cyano radical 1 Σ 2042 2662 619 0.767
NO Nitric oxide 1 Σ 1876 2879 1003 0.652
PO Phosphorus monoxide 1 Σ 1220 4126 2906 0.296
SNO Nitrogen oxide sulfide 1 A' 1527 1984 456 0.770
SNO Nitrogen oxide sulfide 3 A' 792 525 -268 1.510
NSO sulfinyl amidogen 2 A' 1010 765 -245 1.320