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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
QCISD(T)/CEP-31G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 694 | -246 | 1.354 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 528 | -139 | 1.264 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 675 | -477 | 1.707 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 315 | -203 | 1.643 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 525 | -837 | 2.595 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 748 | -202 | 1.270 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 676 | -218 | 1.322 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 372 | -182 | 1.490 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 193 | -74 | 1.380 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 278 | -103 | 1.371 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1046 | -333 | 1.318 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 115 | -43 | 1.376 |