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
CISD/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2I2 | Diiodomethane | 3 | A1 | 704 | 511 | -193 | 1.378 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 126 | -159 | 2.259 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 48 | -72 | 2.489 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2607 | 731 | 0.720 |