Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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(T)=FULL/CEP-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4 | Ethylene | 7 | B2g | 940 | 727 | -212 | 1.292 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 556 | -111 | 1.200 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 741 | -411 | 1.554 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 342 | -175 | 1.513 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 718 | -644 | 1.898 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 785 | -165 | 1.211 |
F2 | Fluorine diatomic | 1 | Σg | 894 | 695 | -199 | 1.287 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 389 | -165 | 1.424 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 203 | -64 | 1.318 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 291 | -90 | 1.310 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1102 | -276 | 1.251 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 120 | -38 | 1.313 |