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 MP3/STO-3G
Calculated values were scaled by 0.8936.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 414 -253 1.612
H2 Hydrogen diatomic 1 Σg 4161 4566 405 0.911
NI3 Nitrogen triiodide 1 A1 279 403 124 0.693
NI3 Nitrogen triiodide 3 E 354 561 207 0.631