Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/Def2TZVPP
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.729 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.581 |
Highest value | CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.791 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.581 | 1 | 2 |
CH3Cl | Methyl chloride | 1.777 | 1 | 2 |
CHCl2+ | dichloromethyl cation | 1.614 | 1 | 3 |
1.614 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.702 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.596 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.766 | 1 | 4 |
1.766 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.761 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.711 | 1 | 3 |
1.711 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.759 | 1 | 4 |
1.759 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.756 | 1 | 3 |
CBrCl2F | bromodichlorofluoromethane | 1.758 | 1 | 4 |
1.758 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.759 | 1 | 2 |
CBr2Cl2 | dibromodichloromethane | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
CH2ClCCCl | 1,3-dichloropropyne | 1.637 | 1 | 4 |
1.789 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.778 | 3 | 4 |
1.778 | 3 | 5 | ||
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.791 | 1 | 2 |
1.791 | 1 | 3 |