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-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 779 | -161 | 1.206 | |
C2H2 | Acetylene | 4 | Πg | 612 | 347 | -265 | 1.765 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 926 | -226 | 1.244 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 406 | -112 | 1.276 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1089 | -273 | 1.251 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 427 | -128 | 1.299 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3542 | 1666 | 0.530 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1132 | -247 | 1.218 |