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=FULL/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2I2 | Diiodomethane | 3 | A1 | 704 | 492 | -212 | 1.431 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.343 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 738 | -158 | 1.214 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 600 | -138 | 1.230 | |
H2O | Water | 1 | A1 | 3657 | 2402 | -1255 | 1.522 | |
H2O | Water | 3 | B2 | 3756 | 2542 | -1214 | 1.477 |