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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
MP2/Sadlej_pVTZ
Calculated values were scaled by 0.9621.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 315 | 115 | 0.635 |
C2H2 | Acetylene | 4 | Πg | 612 | 396 | -216 | 1.546 | |
C5H12 | Pentane | 23 | A2 | 131 | 97 | -34 | 1.354 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 465 | -220 | 1.473 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3742 | 1866 | 0.501 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2223 | 605 | 0.728 |