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
QCISD(T)/6-31+G**
Calculated values were scaled by 0.939.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 368 | -244 | 1.665 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 456 | -151 | 1.330 |
S3 | Sulfur trimer | 2 | A1 | 281 | 524 | 243 | 0.537 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 1220 | 605 | 0.504 |