Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.050 | 0.000 | 0.050 | 0.100 | 0.150 | 0.200 | 0.250 | 0.300 | 0.350 | 0.400 | 0.450 | 0.500 | 0.550 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3CCl2CH3 | Propane, 2,2-dichloro- | 0.100 |
Most positive difference | CFCl | chlorofluoromethylene | 0.263 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.799 | 0.100 |
CF2CCl2 | difluorodichloroethylene | 1.706 | 0.101 |
C6H4Cl2 | 1,3-dichlorobenzene | 1.736 | 0.106 |
CH2ClCCCl | 1,3-dichloropropyne | 1.638 | 0.107 |
HCCCl | Chloroacetylene | 1.637 | 0.110 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.729 | 0.113 |
CBrCl3 | Methane, bromotrichloro- | 1.765 | 0.114 |
CH2Cl2 | Methylene chloride | 1.767 | 0.117 |
CH2ClCH2CH3 | Propane, 1-chloro- | 1.796 | 0.120 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.742 | 0.122 |
C6H5Cl | chlorobenzene | 1.725 | 0.122 |
C3H5Cl | 1-chloro-1-propene(Z) | 1.735 | 0.124 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 1.776 | 0.124 |
CH3CHClCH3 | Propane, 2-chloro- | 1.798 | 0.126 |
CH2ClCHO | chloroacetaldehyde | 1.782 | 0.126 |
C3H5Cl | 1-chloro-1-propene(E) | 1.728 | 0.127 |
CH3Cl | Methyl chloride | 1.785 | 0.127 |
C2Cl2 | dichloroacetylene | 1.612 | 0.130 |
CH2ClI | chloroiodomethane | 1.774 | 0.131 |
CF3Cl | Methane, chlorotrifluoro- | 1.752 | 0.134 |
CF2Cl2 | difluorodichloromethane | 1.744 | 0.138 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.704 | 0.139 |
CH2ClCCCl | 1,3-dichloropropyne | 1.779 | 0.139 |
ClCOClCO | Oxalyl chloride | 1.744 | 0.143 |
CH2BrCl | Methane, bromochloro- | 1.755 | 0.143 |
CH2FCl | fluorochloromethane | 1.762 | 0.156 |
CHFClBr | fluorochlorobromomethane | 1.745 | 0.156 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.736 | 0.163 |
CHF2Cl | difluorochloromethane | 1.747 | 0.164 |
CCl2 | dichloromethylene | 1.711 | 0.188 |
HCCl | Chloromethylene | 1.696 | 0.199 |
CFCl | chlorofluoromethylene | 1.714 | 0.263 |