Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311+G(3df,2p)
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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 |
---|---|
1.727 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.594 |
Highest value | CH2CH2Cl | 2-chloroethyl radical | 1.830 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.594 | 1 | 2 |
CH3Cl | Methyl chloride | 1.783 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.744 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.627 | 1 | 3 |
1.627 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.705 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.608 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.772 | 1 | 4 |
1.772 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.768 | 1 | 3 |
CH2CH2Cl | 2-chloroethyl radical | 1.830 | 2 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.716 | 1 | 3 |
1.716 | 1 | 4 | ||
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.718 | 1 | 3 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.724 | 1 | 3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.716 | 1 | 4 |
CBr2ClF | dibromochlorofluoromethane | 1.762 | 1 | 3 |
CBrCl2F | bromodichlorofluoromethane | 1.764 | 1 | 4 |
1.764 | 1 | 5 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.641 | 1 | 4 |
1.798 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.787 | 3 | 4 |
1.787 | 3 | 5 | ||
C2ClF3 | Ethene, chlorotrifluoro- | 1.700 | 2 | 6 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.736 | 1 | 7 |
1.736 | 2 | 8 |