return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 QCISD(T)/6-31+G**
Calculated values were scaled by 0.939.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 368 -244 1.665
CH3 Methyl radical 2 A2" 606 456 -151 1.330
CaOH Calcium monohydroxide 2 Σ 353 547 194 0.646
CaOH Calcium monohydroxide 3 Π 609 400 -209 1.523
CuF Copper monofluoride 1 Σ 623 1220 597 0.510