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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
LSDA/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 279 | -2720 | 10.751 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 727 | -740 | 2.018 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1386 | 669 | 0.517 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3027 | 2745 | 0.093 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 869 | -2171 | 3.500 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3101 | 2203 | 0.290 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 754 | -514 | 1.681 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1220 | 462 | 0.621 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 333 | -69 | 1.208 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -285 | 1.563 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 56 | -44 | 1.770 |