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/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO+ carbon monoxide cation 1 Σ 2184 2720 536 0.803
CN Cyano radical 1 Σ 2042 2710 668 0.754
CH3 Methyl radical 2 torsion A2" 606 498 -109 1.219
CH2Cl chloromethyl radical 4 B1 402 122 -280 3.300
NO Nitric oxide 1 Σ 1876 2573 697 0.729
NS Mononitrogen monosulfide 1 Σ 1204 1670 466 0.721
SiP Silicon monophosphide 1 Σ 611 978 367 0.625
OPCl Phosphorus oxychloride 2 A' 308 520 212 0.592
OPCl Phosphorus oxychloride 3 A' 492 323 -169 1.525
SNO Nitrogen oxide sulfide 3 A' 792 519 -273 1.527