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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/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 2695 511 0.810
CN Cyano radical 1 Σ 2042 2587 545 0.789
NO Nitric oxide 1 Σ 1876 2796 920 0.671
PO Phosphorus monoxide 1 Σ 1220 3818 2597 0.320
SNO Nitrogen oxide sulfide 1 A' 1527 2090 563 0.731
SNO Nitrogen oxide sulfide 3 A' 792 530 -263 1.496
NSO sulfinyl amidogen 2 A' 1010 752 -258 1.344