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 CCSD=FULL/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3 Methyl radical 2 torsion A2" 606 502 -104 1.208
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.961
OPCl Phosphorus oxychloride 2 A' 308 518 210 0.595
OPCl Phosphorus oxychloride 3 A' 492 320 -172 1.538
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.547