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(T)/cc-pVQZ
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.745 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.595 |
Highest value | CCl2- | dichloromethylene anion | 1.886 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCCl | Chloromethylene | 1.698 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.595 | 1 | 2 |
CH3Cl | Methyl chloride | 1.784 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.762 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.785 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.886 | 1 | 2 |
1.886 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.748 | 1 | 3 |
ClCO | carbonyl monochloride | 1.807 | 1 | 2 |
COHCl | Formyl chloride | 1.771 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.627 | 1 | 3 |
1.627 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.709 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.609 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.771 | 1 | 4 |
1.771 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.769 | 1 | 3 |
COFCl | Carbonic chloride fluoride | 1.730 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.718 | 1 | 3 |
1.718 | 1 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.761 | 1 | 4 |
1.761 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.756 | 1 | 2 |
CHCl2CCH | 3,3-dichloropropyne | 1.785 | 3 | 4 |
1.785 | 3 | 5 |