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)/Def2TZVPP
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4 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.744 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.595 |
Highest value | CH2ClCCCl | 1,3-dichloropropyne | 1.799 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.595 | 1 | 2 |
CH3Cl | Methyl chloride | 1.786 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.709 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.608 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.773 | 1 | 4 |
1.773 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.769 | 1 | 3 |
CH2ClI | chloroiodomethane | 1.770 | 1 | 2 |
CFCl2 | dichlorofluoromethyl radical | 1.719 | 1 | 3 |
1.719 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.767 | 1 | 4 |
1.767 | 1 | 5 | ||
CHFClI | fluorochloroiodomethane | 1.762 | 1 | 4 |
CF2Cl2 | difluorodichloromethane | 1.763 | 1 | 4 |
1.763 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.758 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.764 | 1 | 3 |
CBrCl2F | bromodichlorofluoromethane | 1.765 | 1 | 4 |
1.765 | 1 | 5 | ||
CCl3I | trichloroiodomethane | 1.773 | 1 | 3 |
1.773 | 1 | 4 | ||
1.773 | 1 | 5 | ||
CCl2I2 | dichlorodiiodomethane | 1.774 | 1 | 2 |
1.774 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.786 | 1 | 4 |
1.756 | 1 | 5 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.644 | 1 | 4 |
1.799 | 3 | 5 | ||
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.745 | 2 | 5 |
C2ClF3 | Ethene, chlorotrifluoro- | 1.703 | 2 | 6 |
C2Cl6 | hexachloroethane | 1.773 | 1 | 3 |
1.773 | 1 | 4 | ||
1.773 | 1 | 5 | ||
1.773 | 2 | 6 | ||
1.773 | 2 | 7 | ||
1.773 | 2 | 8 |