Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVQZ
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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 |
---|---|
1.728 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl+ | chloromethyl cation | 1.584 |
Highest value | CH3CHClCH3 | Propane, 2-chloro- | 1.798 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CCl | carbon monochloride | 1.640 | 1 | 2 |
HCCl | Chloromethylene | 1.679 | 1 | 2 |
CH2Cl+ | chloromethyl cation | 1.584 | 1 | 2 |
CH3Cl | Methyl chloride | 1.775 | 1 | 2 |
CH3Cl+ | Methyl chloride cation | 1.746 | 1 | 2 |
CD3Cl | methyl chloride d3 | 1.775 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.729 | 1 | 3 |
ClCO | carbonyl monochloride | 1.773 | 1 | 2 |
COHCl | Formyl chloride | 1.763 | 1 | 3 |
CHCl2+ | dichloromethyl cation | 1.616 | 1 | 3 |
1.616 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.699 | 1 | 4 |
CHFCl+ | Chlorofluoromethyl cation | 1.598 | 1 | 4 |
CH2Cl2 | Methylene chloride | 1.762 | 1 | 4 |
1.762 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.759 | 1 | 3 |
COFCl | Carbonic chloride fluoride | 1.720 | 1 | 3 |
Cl2CS | Thiophosgene | 1.725 | 1 | 3 |
1.725 | 1 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.708 | 1 | 3 |
1.708 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.755 | 1 | 4 |
1.755 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.752 | 1 | 3 |
CH3CHClCH3 | Propane, 2-chloro- | 1.798 | 1 | 2 |
CCl4 | Carbon tetrachloride | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
1.761 | 1 | 4 | ||
1.761 | 1 | 5 | ||
CF2Cl2 | difluorodichloromethane | 1.751 | 1 | 4 |
1.751 | 1 | 5 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.747 | 1 | 2 |
CH2ClCCCl | 1,3-dichloropropyne | 1.632 | 1 | 4 |
1.790 | 3 | 5 | ||
CHCl2CCH | 3,3-dichloropropyne | 1.777 | 3 | 4 |
1.777 | 3 | 5 |