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
M06-2X/cc-pCVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 139 | -39 | 1.279 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 285 | -2714 | 10.522 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 735 | -732 | 1.996 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1475 | 758 | 0.486 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3145 | 2863 | 0.090 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 908 | -2132 | 3.349 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3222 | 2324 | 0.279 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 776 | -492 | 1.633 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1298 | 540 | 0.584 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 489 | -118 | 1.241 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -78 | -480 | -5.178 | |
HClO4 | perchloric acid | 12 | A" | 191 | 133 | -58 | 1.441 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 268 | -149 | 1.557 |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 518 | 210 | 0.595 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 316 | -176 | 1.556 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -288 | 1.572 |