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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/CEP-31G
Calculated values were scaled by 0.9684.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 846 -306 1.362
SO2 Sulfur dioxide 2 A1 518 362 -155 1.428
SO2 Sulfur dioxide 3 B2 1362 920 -442 1.481
NH3 Ammonia 2 torsion A1 950 417 -533 2.276