Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.718 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.589 |
Highest value | ClCO | carbonyl monochloride | 1.798 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCCl | Chloromethylene | 1.693 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.589 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.768 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.781 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.739 | 1 | 3 |
ClCO | carbonyl monochloride | 1.798 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.621 | 1 | 3 |
1.621 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.704 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.766 | 1 | 4 |
1.766 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.763 | 1 | 3 |