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/LANL2DZ
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 889 | -262 | 1.294 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 388 | -130 | 1.334 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 699 | -251 | 1.359 |
H2O | Water | 1 | A1 | 3657 | 2380 | -1277 | 1.537 | |
H2O | Water | 3 | B2 | 3756 | 2508 | -1248 | 1.497 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 385 | -169 | 1.440 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 191 | -76 | 1.399 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 286 | -95 | 1.332 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3502 | 1626 | 0.536 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1057 | -321 | 1.304 |