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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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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
CID/SDD
Calculated values were scaled by 0.924.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| NH3 | Ammonia | 2 | torsion | A1 | 950 | 678 | -272 | 1.401 |
| Cl2 | Chlorine diatomic | 1 | Σg | 554 | 407 | -147 | 1.361 | |
| IBr | Iodine monobromide | 1 | Σ | 267 | 192 | -75 | 1.390 | |
| ICl | Iodine monochloride | 1 | Σ | 381 | 292 | -89 | 1.304 | |
| NO | Nitric oxide | 1 | Σ | 1876 | 3290 | 1414 | 0.570 | |
| BF | Boron monofluoride | 1 | Σ | 1379 | 1052 | -327 | 1.311 |