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
MP3/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 447 | -165 | 1.369 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 496 | -208 | 1.420 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.334 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 604 | -134 | 1.222 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2822 | 946 | 0.665 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 594 | 240 | 0.596 |