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 CCD/CEP-121G
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 346 -266 1.769
SO2 Sulfur dioxide 1 A1 1151 876 -276 1.315
SO2 Sulfur dioxide 2 A1 518 376 -141 1.375
H2O Water 1 A1 3657 2347 -1310 1.558
H2O Water 3 B2 3756 2467 -1289 1.523
Cl2 Chlorine diatomic 1 Σg 554 391 -163 1.417
IBr Iodine monobromide 1 Σ 267 197 -70 1.354
ICl Iodine monochloride 1 Σ 381 293 -89 1.302
NO Nitric oxide 1 Σ 1876 3304 1428 0.568
BF Boron monofluoride 1 Σ 1379 1042 -336 1.323