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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 ROHF/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 2622 438 0.833
CN Cyano radical 1 Σ 2042 2457 415 0.831
O2 Oxygen diatomic 1 Σg 1556 2021 464 0.770
NO Nitric oxide 1 Σ 1876 2288 412 0.820
BH3CO Borane carbonyl 4 A1 691 558 -133 1.237
ClSO Sulfur chloride oxide 1 A' 1163 821 -342 1.417
SNO Nitrogen oxide sulfide 1 A' 1527 1983 456 0.770
SNO Nitrogen oxide sulfide 3 A' 792 515 -277 1.539
NSO sulfinyl amidogen 3 A' 300 478 178 0.627