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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
B3LYPultrafine/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.264 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 279 | -2720 | 10.767 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 700 | -767 | 2.094 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1462 | 745 | 0.490 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3118 | 2836 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 901 | -2139 | 3.374 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3192 | 2294 | 0.281 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 718 | -550 | 1.765 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1287 | 529 | 0.589 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.634 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 265 | -111 | 1.418 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -286 | 1.564 |