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
HSEh1PBE/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 | 10.517 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 730 | -737 | 2.008 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1460 | 743 | 0.491 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3125 | 2843 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 905 | -2135 | 3.361 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3203 | 2305 | 0.280 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 768 | -500 | 1.650 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1288 | 530 | 0.589 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 234 | -168 | 1.718 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 509 | 201 | 0.605 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 311 | -181 | 1.584 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.544 |