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
B2PLYP=FULL/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 284 | -2715 | 10.576 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 718 | -749 | 2.042 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1480 | 763 | 0.485 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3139 | 2857 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 911 | -2129 | 3.336 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3218 | 2320 | 0.279 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 753 | -515 | 1.683 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1300 | 542 | 0.583 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 197 | -205 | 2.041 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 496 | 188 | 0.621 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.621 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 532 | -261 | 1.490 |