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
CISD/CEP-31G
Calculated values were scaled by 0.9218.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 845 | -306 | 1.362 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 367 | -150 | 1.409 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 975 | -387 | 1.397 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 711 | -239 | 1.336 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 380 | -174 | 1.459 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 193 | -74 | 1.381 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 278 | -103 | 1.369 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1046 | -333 | 1.318 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 111 | -47 | 1.423 |