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
B3LYP/Sadlej_pVTZ
Calculated values were scaled by 0.9717.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.656 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 27 | -50 | 2.837 |
C5H12 | Pentane | 23 | A2 | 131 | 100 | -31 | 1.304 |