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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 CID/CEP-31G
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 876 -276 1.315
SO2 Sulfur dioxide 2 A1 518 377 -140 1.372
NH3 Ammonia 2 torsion A1 950 714 -236 1.330
Cl2 Chlorine diatomic 1 Σg 554 389 -166 1.426
IBr Iodine monobromide 1 Σ 267 197 -70 1.356
ICl Iodine monochloride 1 Σ 381 286 -95 1.333
NO Nitric oxide 1 Σ 1876 2995 1119 0.626
BF Boron monofluoride 1 Σ 1379 1059 -320 1.302
Na2 Sodium diatomic 1 Σg 158 114 -44 1.385