Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
PBEPBEultrafine/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 | 198 | -64 | 1.325 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 272 | -2727 | 11.012 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 694 | -773 | 2.113 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1406 | 689 | 0.510 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3040 | 2758 | 0.093 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 872 | -2168 | 3.486 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3113 | 2215 | 0.288 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 706 | -562 | 1.796 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1235 | 477 | 0.614 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 370 | -77 | 1.210 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.694 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.469 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 501 | -292 | 1.583 |