Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
CCSD=FULL/3-21G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 916 | -235 | 1.256 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 429 | -89 | 1.207 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1080 | -282 | 1.261 | |
H2O | Water | 1 | A1 | 3657 | 2471 | -1186 | 1.480 | |
H2O | Water | 3 | B2 | 3756 | 2655 | -1101 | 1.415 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 410 | -144 | 1.351 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1487 | -389 | 1.261 |