Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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 |