Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/aug-cc-pVQZ
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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 |
---|---|
1.738 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.588 |
Highest value | CH2ClCCCl | 1,3-dichloropropyne | 1.799 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl+ | chloromethyl cation | 1.588 | 1 | 2 |
CH3Cl | Methyl chloride | 1.783 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.748 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.620 | 1 | 3 |
1.620 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.707 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.606 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.770 | 1 | 4 |
1.770 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.767 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.717 | 1 | 3 |
1.717 | 1 | 4 | ||
CHCl3 | Chloroform | 1.766 | 1 | 3 |
1.766 | 1 | 4 | ||
1.766 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.764 | 1 | 4 |
1.764 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.764 | 1 | 3 |
CCl4 | Carbon tetrachloride | 1.770 | 1 | 2 |
1.770 | 1 | 3 | ||
1.770 | 1 | 4 | ||
1.770 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.767 | 1 | 4 |
1.767 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.765 | 1 | 2 |
CH2ClCCCl | 1,3-dichloropropyne | 1.636 | 1 | 4 |
1.799 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.786 | 3 | 4 |
1.786 | 3 | 5 |