Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/3-21G*
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2O | Water | 1 | A1 | 3657 | 2331 | -1326 | 1.569 | |
H2O | Water | 3 | B2 | 3756 | 2504 | -1252 | 1.500 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1402 | -474 | 1.338 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 504 | 151 | 0.700 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 118 | -39 | 1.331 |