return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 CISD/SDD
Calculated values were scaled by 0.9218.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 3 B2 1362 1015 -347 1.342
NH3 Ammonia 2 torsion A1 950 677 -273 1.403
Cl2 Chlorine diatomic 1 Σg 554 401 -154 1.384
IBr Iodine monobromide 1 Σ 267 188 -79 1.417
ICl Iodine monochloride 1 Σ 381 287 -94 1.329
BF Boron monofluoride 1 Σ 1379 1040 -339 1.326