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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/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 2707 523 0.807
CN Cyano radical 1 Σ 2042 2658 616 0.768
NO Nitric oxide 1 Σ 1876 2894 1018 0.648
PO Phosphorus monoxide 1 Σ 1220 4212 2992 0.290
SNO Nitrogen oxide sulfide 1 A' 1527 1975 448 0.773
SNO Nitrogen oxide sulfide 3 A' 792 525 -267 1.510
NSO sulfinyl amidogen 2 A' 1010 760 -250 1.329