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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 555 -112 1.202
SO2 Sulfur dioxide 1 A1 1151 840 -311 1.371
SO2 Sulfur dioxide 2 A1 518 356 -161 1.453
SO2 Sulfur dioxide 3 B2 1362 911 -451 1.495
NH3 Ammonia 2 torsion A1 950 530 -420 1.793
Cl2 Chlorine diatomic 1 Σg 554 459 -95 1.207
BF Boron monofluoride 1 Σ 1379 1124 -255 1.227