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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 MP2/cc-pCVDZ
Calculated values were scaled by 0.9559.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO+ carbon monoxide cation 1 Σ 2184 2734 551 0.799
CN Cyano radical 1 Σ 2042 2718 676 0.751
O3 Ozone 3 B2 1042 2191 1148 0.476
NO Nitric oxide 1 Σ 1876 3478 1602 0.539
SNO Nitrogen oxide sulfide 3 A' 792 525 -267 1.508
ONNO NO dimer 2 A1 239 349 110 0.685
ONNO NO dimer 3 A1 135 317 182 0.425
ONNO NO dimer 4 torsion A2 117 274 157 0.427