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
MP4=FULL/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 731 | -209 | 1.286 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1070 | -263 | 1.246 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 530 | -137 | 1.258 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1592 | -551 | 1.346 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 894 | -257 | 1.287 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 365 | -153 | 1.420 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 775 | -175 | 1.226 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1900 | -430 | 1.226 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 734 | -159 | 1.217 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1221 | -335 | 1.274 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 403 | -151 | 1.375 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3127 | 1251 | 0.600 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1084 | -295 | 1.272 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 130 | -28 | 1.217 |