Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
CISD/SDD
Calculated values were scaled by 0.9218.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1015 | -347 | 1.342 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 677 | -273 | 1.403 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 401 | -154 | 1.384 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 188 | -79 | 1.417 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 287 | -94 | 1.329 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1040 | -339 | 1.326 |