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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 CCD/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 2722 538 0.802
CN Cyano radical 1 Σ 2042 2643 600 0.773
NO Nitric oxide 1 Σ 1876 -617 -2493 -3.039
S3 Sulfur trimer 2 A1 281 609 328 0.461
PO Phosphorus monoxide 1 Σ 1220 2516 1296 0.485
SNO Nitrogen oxide sulfide 3 A' 792 523 -269 1.514
NSO sulfinyl amidogen 2 A' 1010 770 -240 1.311