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
PBEPBE/CEP-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO2 | Carbon dioxide | 3 | Πu | 667 | 555 | -112 | 1.201 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 840 | -312 | 1.371 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 355 | -162 | 1.457 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 911 | -451 | 1.495 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 530 | -420 | 1.794 |
BF | Boron monofluoride | 1 | Σ | 1379 | 1124 | -255 | 1.226 |