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 M06-2X/cc-pV(D+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
OPCl Phosphorus oxychloride 2 A' 308 506 198 0.609
OPCl Phosphorus oxychloride 3 A' 492 310 -182 1.589
SNO Nitrogen oxide sulfide 3 A' 792 507 -286 1.564