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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
CISD/CEP-121G
Calculated values were scaled by 0.9218.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 395 | -217 | 1.549 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 854 | -297 | 1.348 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 372 | -145 | 1.391 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 981 | -381 | 1.389 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 390 | -165 | 1.423 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 193 | -74 | 1.381 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 286 | -95 | 1.331 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1031 | -347 | 1.337 |