Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
CCSD(T)/6-311+G(3df,2p)
18 | |||||||||||||||||||||||||
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.735 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.595 |
Highest value | CH2CH2Cl | 2-chloroethyl radical | 1.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CCl | carbon monochloride | 1.653 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.595 | 1 | 2 |
CH3Cl | Methyl chloride | 1.784 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.762 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.742 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
CHFCl+ | Chlorofluoromethyl cation | 1.608 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.771 | 1 | 4 |
1.771 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.768 | 1 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.835 | 2 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.716 | 1 | 3 |
1.716 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.765 | 1 | 4 |
1.765 | 1 | 5 | ||
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.719 | 1 | 3 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.725 | 1 | 3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.716 | 1 | 4 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.785 | 2 | 4 |
CF2Cl2 | difluorodichloromethane | 1.759 | 1 | 4 |
1.759 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.754 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.760 | 1 | 3 |
CBrCl2F | bromodichlorofluoromethane | 1.762 | 1 | 4 |
1.762 | 1 | 5 | ||
CHCl2CHO | dichloroacetaldehyde | 1.783 | 1 | 4 |
1.755 | 1 | 5 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.642 | 1 | 4 |
1.797 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.785 | 3 | 4 |
1.785 | 3 | 5 | ||
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.742 | 2 | 5 |
C2ClF3 | Ethene, chlorotrifluoro- | 1.700 | 2 | 6 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.736 | 1 | 7 |
1.736 | 2 | 8 |