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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
CCSD=FULL/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 761 | -178 | 1.234 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 821 | -331 | 1.403 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 367 | -150 | 1.409 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 872 | -490 | 1.562 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 782 | -168 | 1.215 |
H2O | Water | 1 | A1 | 3657 | 2551 | -1106 | 1.434 | |
H2O | Water | 3 | B2 | 3756 | 2685 | -1071 | 1.399 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 398 | -157 | 1.394 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1114 | -265 | 1.238 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 120 | -38 | 1.312 |