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
B3LYPultrafine/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 278 | -2721 | 10.775 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 701 | -766 | 2.093 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1463 | 746 | 0.490 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3114 | 2832 | 0.091 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 900 | -2140 | 3.377 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3191 | 2293 | 0.281 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 720 | -548 | 1.762 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1287 | 529 | 0.589 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 217 | -185 | 1.855 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.636 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -285 | 1.563 |