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-121G
Calculated values were scaled by 0.9427.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 737 | -202 | 1.274 | |
C2H2 | Acetylene | 4 | Πg | 612 | 311 | -301 | 1.970 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 522 | -145 | 1.279 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 889 | -262 | 1.295 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 365 | -153 | 1.418 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 733 | -217 | 1.296 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1700 | -630 | 1.371 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 988 | -568 | 1.575 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 422 | -133 | 1.314 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4254 | 2378 | 0.441 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1056 | -323 | 1.306 |