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
PBEPBEultrafine/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 855 | -296 | 1.347 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 380 | -138 | 1.364 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 935 | -426 | 1.456 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 381 | -569 | 2.492 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 455 | -99 | 1.218 | |
AlF3 | Aluminum trifluoride | 4 | E' | 263 | 219 | -44 | 1.203 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1131 | -248 | 1.219 |