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
PBEPBE/Sadlej_pVTZ
Calculated values were scaled by 0.9949.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 308 | 108 | 0.649 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | -30 | -107 | -2.561 |
C2H2 | Acetylene | 4 | Πg | 612 | 487 | -125 | 1.258 | |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.270 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 268 | -99 | 1.371 |