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
CCSD/CEP-31G
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 718 | -221 | 1.308 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 774 | -377 | 1.488 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 347 | -171 | 1.494 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 822 | -540 | 1.657 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 737 | -213 | 1.288 |
H2O | Water | 1 | A1 | 3657 | 2406 | -1251 | 1.520 | |
H2O | Water | 3 | B2 | 3756 | 2532 | -1224 | 1.483 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 375 | -179 | 1.478 | |
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 | 1050 | -328 | 1.313 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 113 | -44 | 1.392 |