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)=FULL/cc-pVQZ
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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 |
---|---|
1.733 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.592 |
Highest value | CCl2- | dichloromethylene anion | 1.878 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCCl | Chloromethylene | 1.693 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.592 | 1 | 2 |
CH3Cl | Methyl chloride | 1.781 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.757 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.781 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.878 | 1 | 2 |
1.878 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.742 | 1 | 3 |
ClCO | carbonyl monochloride | 1.799 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.623 | 1 | 3 |
1.623 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.704 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.606 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.767 | 1 | 4 |
1.767 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.764 | 1 | 3 |
Cl2CS | Thiophosgene | 1.728 | 1 | 3 |
1.728 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.713 | 1 | 3 |
1.713 | 1 | 4 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.752 | 1 | 2 |