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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 B3LYPultrafine/6-31G
Calculated values were scaled by 0.962.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 868 -283 1.327
SO2 Sulfur dioxide 2 A1 518 376 -142 1.378
SO2 Sulfur dioxide 3 B2 1362 968 -394 1.407
NH3 Ammonia 2 torsion A1 950 441 -509 2.155
Cl2 Chlorine diatomic 1 Σg 554 444 -110 1.247