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
MP3/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 749 | -191 | 1.255 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 917 | -235 | 1.256 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 402 | -116 | 1.289 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1112 | -250 | 1.225 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 759 | -191 | 1.251 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 423 | -131 | 1.310 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3526 | 1650 | 0.532 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1147 | -232 | 1.202 |