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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 B2PLYP/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NH3 Ammonia 2 torsion A1 950 524 -426 1.814
O2 Oxygen diatomic 1 Σg 1556 1251 -305 1.244
Cl2 Chlorine diatomic 1 Σg 554 461 -94 1.203