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
QCISD/CEP-31G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 726 | -214 | 1.295 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 707 | -445 | 1.629 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 324 | -194 | 1.597 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 180 | -1182 | 7.585 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 745 | -205 | 1.276 |
H2O | Water | 1 | A1 | 3657 | 2431 | -1226 | 1.504 | |
H2O | Water | 3 | B2 | 3756 | 2559 | -1197 | 1.468 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 379 | -175 | 1.462 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 195 | -72 | 1.367 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 281 | -100 | 1.357 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1046 | -332 | 1.318 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 115 | -43 | 1.376 |