Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2ClCHCHCH3 | 2-Butene, 1-chloro- | -0.017 |
Most positive difference | CFCl | chlorofluoromethylene | 0.038 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 1.807 | -0.017 |
CH3Cl | Methyl chloride | 1.785 | -0.001 |
HCCl | Chloromethylene | 1.696 | 0.001 |
CH2ClCCCl | 1,3-dichloropropyne | 1.638 | 0.005 |
CH2Cl2 | Methylene chloride | 1.767 | 0.006 |
CH2Cl | chloromethyl radical | 1.691 | 0.007 |
HCCCl | Chloroacetylene | 1.637 | 0.007 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.729 | 0.009 |
ClCOClCO | Oxalyl chloride | 1.744 | 0.010 |
CF2CCl2 | difluorodichloroethylene | 1.706 | 0.011 |
CH3CHClCH3 | Propane, 2-chloro- | 1.798 | 0.011 |
CH2BrCl | Methane, bromochloro- | 1.755 | 0.014 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.704 | 0.016 |
CHFClBr | fluorochlorobromomethane | 1.745 | 0.019 |
CH2ClCCCl | 1,3-dichloropropyne | 1.779 | 0.021 |
CFCl | chlorofluoromethylene | 1.714 | 0.038 |