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/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.712 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.592 |
Highest value | ClCO | carbonyl monochloride | 1.795 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCCl | Chloromethylene | 1.691 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.592 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.780 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.740 | 1 | 3 |
ClCO | carbonyl monochloride | 1.795 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.622 | 1 | 3 |
1.622 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.702 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.605 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.767 | 1 | 4 |
1.767 | 1 | 5 | ||
Cl2CS | Thiophosgene | 1.726 | 1 | 3 |
1.726 | 1 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.755 | 1 | 4 |
1.755 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.750 | 1 | 2 |