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
QCISD(T)/6-31G**
Calculated values were scaled by 0.9373.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 362 | -250 | 1.690 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 393 | -213 | 1.542 |
CuCl | Copper monochloride | 1 | Σ | 414 | 818 | 404 | 0.506 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 526 | 245 | 0.534 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 1169 | 555 | 0.526 |