Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
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
MP4=FULL/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 337 | -275 | 1.818 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 479 | -225 | 1.470 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.411 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 737 | -159 | 1.215 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 577 | -161 | 1.280 | |
IF5 | pentafluoroiodine | 7 | E | 591 | 329 | -262 | 1.797 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3559 | 1683 | 0.527 |