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
mPW1PW91/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 285 | -2714 | 10.522 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 730 | -737 | 2.010 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1465 | 748 | 0.489 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3132 | 2850 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 906 | -2134 | 3.355 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3210 | 2312 | 0.280 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 768 | -500 | 1.652 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1292 | 534 | 0.587 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 222 | -180 | 1.809 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 511 | 203 | 0.603 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 312 | -180 | 1.577 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.545 |