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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 PBEPBEultrafine/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 848 -304 1.358
SO2 Sulfur dioxide 2 A1 518 364 -153 1.421
SO2 Sulfur dioxide 3 B2 1362 915 -446 1.488
NH3 Ammonia 2 torsion A1 950 367 -583 2.585
Cl2 Chlorine diatomic 1 Σg 554 452 -103 1.228
BF Boron monofluoride 1 Σ 1379 1134 -244 1.215