Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | -0.012 |
Most positive difference | CFCl | chlorofluoromethylene | 0.033 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3Cl | Methyl chloride | 1.785 | -0.012 |
HCCCl | Chloroacetylene | 1.637 | -0.008 |
C6H4Cl2 | 1,3-dichlorobenzene | 1.736 | -0.007 |
C3H5Cl | 1-chloro-1-propene(Z) | 1.735 | -0.006 |
ClCN | chlorocyanogen | 1.629 | -0.004 |
CH2Cl | chloromethyl radical | 1.691 | -0.004 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 1.794 | -0.002 |
C3H5Cl | 1-chloro-1-propene(E) | 1.728 | -0.002 |
ClCOClCO | Oxalyl chloride | 1.744 | -0.002 |
CH2ClCH2CH3 | Propane, 1-chloro- | 1.796 | -0.002 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.729 | -0.000 |
CF2CCl2 | difluorodichloroethylene | 1.706 | 0.000 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.799 | 0.001 |
HCCl | Chloromethylene | 1.696 | 0.002 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 1.813 | 0.003 |
CH2BrCl | Methane, bromochloro- | 1.755 | 0.004 |
CH2FCl | fluorochloromethane | 1.762 | 0.006 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.704 | 0.008 |
CH3CHClCH3 | Propane, 2-chloro- | 1.798 | 0.011 |
CCl | carbon monochloride | 1.649 | 0.011 |
CHFClBr | fluorochlorobromomethane | 1.745 | 0.012 |
C2Cl2 | dichloroacetylene | 1.612 | 0.017 |
CCl2 | dichloromethylene | 1.711 | 0.017 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 1.803 | 0.023 |
CFCl | chlorofluoromethylene | 1.714 | 0.033 |