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
B2PLYP/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
NH3 | Ammonia | 2 | torsion | A1 | 950 | 524 | -426 | 1.814 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1251 | -305 | 1.244 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 461 | -94 | 1.203 |