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 B3PW91/LANL2DZ
Calculated values were scaled by 0.9573.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 872 -279 1.321
SO2 Sulfur dioxide 2 A1 518 375 -142 1.379
SO2 Sulfur dioxide 3 B2 1362 948 -414 1.437
NH3 Ammonia 2 torsion A1 950 343 -607 2.771