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 MP3=FULL/cc-pV(D+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NS Mononitrogen monosulfide 1 Σ 1204 1696 492 0.710
PO Phosphorus monoxide 1 Σ 1220 1638 418 0.745
OPCl Phosphorus oxychloride 2 A' 308 512 204 0.602
OPCl Phosphorus oxychloride 3 A' 492 319 -173 1.541
SNO Nitrogen oxide sulfide 1 A' 1527 1942 415 0.786
SNO Nitrogen oxide sulfide 3 A' 792 524 -268 1.512