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 |
MP4/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.714 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.594 |
Highest value | CH2ClCCCl | 1,3-dichloropropyne | 1.800 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.594 | 1 | 2 |
CH3Cl | Methyl chloride | 1.785 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.628 | 1 | 3 |
1.628 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.709 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.608 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.774 | 1 | 4 |
1.774 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.770 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.720 | 1 | 3 |
1.720 | 1 | 4 | ||
CHCl2CHO | dichloroacetaldehyde | 1.787 | 1 | 4 |
1.758 | 1 | 5 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.643 | 1 | 4 |
1.800 | 3 | 5 | ||
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.745 | 2 | 5 |
C2ClF3 | Ethene, chlorotrifluoro- | 1.703 | 2 | 6 |