return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 HF/cc-pCVTZ
Calculated values were scaled by 0.9131.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3 Methyl radical 2 torsion A2" 606 367 -240 1.653
CH2Cl chloromethyl radical 4 B1 402 -287 -689 -1.399
NS Mononitrogen monosulfide 1 Σ 1204 856 -349 1.407
SiP Silicon monophosphide 1 Σ 611 431 -180 1.419
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 317 -175 1.550
SNO Nitrogen oxide sulfide 3 A' 792 434 -358 1.824
NSO sulfinyl amidogen 2 A' 1010 713 -297 1.416