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
CCD/SDD
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 899 | -253 | 1.281 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 402 | -116 | 1.289 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 703 | -247 | 1.352 |
H2O | Water | 1 | A1 | 3657 | 2380 | -1277 | 1.536 | |
H2O | Water | 3 | B2 | 3756 | 2508 | -1248 | 1.498 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 399 | -155 | 1.390 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 192 | -75 | 1.388 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 291 | -90 | 1.310 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3503 | 1627 | 0.536 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1056 | -323 | 1.306 |