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
B1B95/aug-cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
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C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -520 | -604 | -0.162 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 790 | 241 | 0.695 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3005 | 788 | 0.738 |