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
PBE1PBE/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 286 | -2713 | 10.501 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 733 | -734 | 2.001 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1459 | 742 | 0.491 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3125 | 2843 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 904 | -2136 | 3.362 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3202 | 2304 | 0.280 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 773 | -495 | 1.640 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1287 | 529 | 0.589 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 229 | -173 | 1.753 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 312 | -180 | 1.577 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -279 | 1.543 |