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
PBEPBEultrafine/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 272 | -2727 | 11.022 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 695 | -772 | 2.112 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1405 | 688 | 0.510 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3036 | 2754 | 0.093 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 871 | -2169 | 3.489 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3112 | 2214 | 0.289 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 708 | -560 | 1.792 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1234 | 476 | 0.614 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 231 | -171 | 1.738 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.636 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -292 | 1.582 |