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
BLYP/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 265 | -2734 | 11.322 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 662 | -805 | 2.215 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1418 | 701 | 0.506 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3038 | 2756 | 0.093 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 871 | -2169 | 3.491 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3115 | 2217 | 0.288 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 655 | -613 | 1.936 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1242 | 484 | 0.610 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 195 | -207 | 2.058 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 255 | -73 | 1.285 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 360 | -82 | 1.228 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 455 | 147 | 0.677 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.761 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.602 |