return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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/6-31G**
Calculated values were scaled by 0.9326.

Species Name mode Symmetry Experiment Theory difference ratio
H2CS- thioformaldehyde anion 4 B1 450 -142 -592 -3.175
C2H2 Acetylene 4 Πg 612 440 -172 1.391
CH3 Methyl radical 2 A2" 606 393 -213 1.543
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.673
OClO- Chlorine dioxide anion 2 A1 418 323 -95 1.293