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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
B3PW91/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 | 10.632 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 720 | -747 | 2.038 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1457 | 740 | 0.492 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3115 | 2833 | 0.091 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 900 | -2140 | 3.378 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3192 | 2294 | 0.281 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 751 | -517 | 1.688 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1284 | 526 | 0.590 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 227 | -175 | 1.770 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 503 | 195 | 0.612 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 308 | -184 | 1.600 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.552 |