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
B1B95/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 282 | -2717 | 10.622 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 731 | -736 | 2.008 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1465 | 748 | 0.490 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3137 | 2855 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 903 | -2137 | 3.365 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3215 | 2317 | 0.279 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 769 | -499 | 1.649 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1288 | 530 | 0.589 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 503 | -104 | 1.207 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 206 | -196 | 1.949 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 623 | 342 | 0.451 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 514 | 206 | 0.600 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.574 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.553 |