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=FULL/cc-pCVTZ
Calculated values were scaled by 0.9511.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 277 | -2722 | 10.836 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 708 | -759 | 2.072 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1414 | 697 | 0.507 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3007 | 2725 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 874 | -2166 | 3.478 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3085 | 2187 | 0.291 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 761 | -507 | 1.667 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1241 | 483 | 0.611 | |
CH2NN | diazomethane | 6 | B1 | 406 | 139 | -267 | 2.921 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2729 | 545 | 0.800 | |
CN | Cyano radical | 1 | Σ | 2042 | 2758 | 715 | 0.741 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 471 | -136 | 1.288 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 160 | -242 | 2.514 | |
O3 | Ozone | 3 | B2 | 1042 | 2115 | 1073 | 0.493 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1784 | 674 | 0.622 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3076 | 1200 | 0.610 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1040 | 429 | 0.587 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.682 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.547 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 185 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 274 | 157 | 0.427 |
ONNO | NO dimer | 6 | B2 | 429 | 617 | 187 | 0.696 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 167 | -133 | 1.791 |