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/cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3 Methyl radical 2 torsion A2" 606 497 -109 1.220
OClO Chlorine dioxide 1 A1 946 2116 1170 0.447
OClO Chlorine dioxide 3 B2 1110 2537 1427 0.438
OPCl Phosphorus oxychloride 2 A' 308 517 209 0.596
OPCl Phosphorus oxychloride 3 A' 492 319 -173 1.541
H2POH Phosphinous acid 9 A" 375 274 -102 1.372
SNO Nitrogen oxide sulfide 3 A' 792 511 -281 1.550