return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B2PLYP/CEP-121G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NH3 Ammonia 2 torsion A1 950 669 -281 1.420
Cl2 Chlorine diatomic 1 Σg 554 461 -94 1.203
BF Boron monofluoride 1 Σ 1379 1145 -234 1.204