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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 MP4=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 2724 541 0.802
CN Cyano radical 1 Σ 2042 2669 626 0.765
NO Nitric oxide 1 Σ 1876 3587 1711 0.523
S2N2 Disulfur dinitride 1 Ag 913 747 -166 1.222
SNO Nitrogen oxide sulfide 3 A' 792 534 -258 1.483