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/LANL2DZ
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 800 | -352 | 1.440 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 363 | -154 | 1.425 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 859 | -503 | 1.586 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 700 | -250 | 1.357 |
H2O | Water | 1 | A1 | 3657 | 2361 | -1296 | 1.549 | |
H2O | Water | 3 | B2 | 3756 | 2494 | -1262 | 1.506 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 377 | -178 | 1.472 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 187 | -80 | 1.428 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 278 | -103 | 1.371 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1048 | -331 | 1.316 |