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
MP2=FULL/CEP-31G
Calculated values were scaled by 0.9427.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 718 | -221 | 1.308 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 523 | -144 | 1.275 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 897 | -254 | 1.284 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 366 | -152 | 1.416 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 666 | -284 | 1.427 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1698 | -632 | 1.372 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 981 | -576 | 1.587 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 424 | -130 | 1.307 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4222 | 2346 | 0.444 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1067 | -312 | 1.292 |