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/CEP-31G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 723 | -216 | 1.299 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 874 | -278 | 1.318 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 374 | -143 | 1.383 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 738 | -212 | 1.287 |
H2O | Water | 1 | A1 | 3657 | 2424 | -1233 | 1.509 | |
H2O | Water | 3 | B2 | 3756 | 2546 | -1210 | 1.475 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 385 | -169 | 1.439 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.354 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 287 | -94 | 1.329 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3195 | 1319 | 0.587 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1060 | -319 | 1.301 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 116 | -41 | 1.357 |