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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 LSDA/CEP-121G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 867 -285 1.328
SO2 Sulfur dioxide 2 A1 518 358 -159 1.444
SO2 Sulfur dioxide 3 B2 1362 945 -417 1.441
NH3 Ammonia 2 torsion A1 950 427 -523 2.224
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.206
BF Boron monofluoride 1 Σ 1379 1141 -237 1.208