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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/SDD
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NH3 Ammonia 2 torsion A1 950 678 -272 1.401
Cl2 Chlorine diatomic 1 Σg 554 407 -147 1.361
IBr Iodine monobromide 1 Σ 267 192 -75 1.390
ICl Iodine monochloride 1 Σ 381 292 -89 1.304
NO Nitric oxide 1 Σ 1876 3290 1414 0.570
BF Boron monofluoride 1 Σ 1379 1052 -327 1.311