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
MP2/cc-pCVTZ
Calculated values were scaled by 0.9532.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 276 | -2723 | 10.851 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 707 | -760 | 2.075 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1415 | 698 | 0.507 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3008 | 2726 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 875 | -2165 | 3.476 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3086 | 2188 | 0.291 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 760 | -508 | 1.669 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1242 | 484 | 0.611 | |
CH2NN | diazomethane | 6 | B1 | 406 | 101 | -305 | 4.025 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 553 | 0.798 | |
CN | Cyano radical | 1 | Σ | 2042 | 2761 | 719 | 0.740 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 463 | -143 | 1.309 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 38 | -364 | 10.710 | |
O3 | Ozone | 3 | B2 | 1042 | 2133 | 1091 | 0.489 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1620 | 510 | 0.685 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3139 | 1263 | 0.598 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1020 | 409 | 0.599 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.682 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -280 | 1.545 | |
ONNO | NO dimer | 3 | A1 | 135 | 319 | 185 | 0.421 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 274 | 157 | 0.427 |
ONNO | NO dimer | 6 | B2 | 429 | 616 | 186 | 0.697 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 159 | -141 | 1.883 |