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18 10 26 16 45

B3LYP/CEP-31G for rCCl

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 0.000 0.020 0.040 0.060 0.080 0.100 0.120 0.140 0.160 0.180 0.200 0.220
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CF3Cl Methane, chlorotrifluoro-0.080
Most positive difference CCl carbon monochloride0.168

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CF3Cl Methane, chlorotrifluoro- 1.752 0.080
CH2ClCCCl 1,3-dichloropropyne 1.638 0.086
C2Cl4 Tetrachloroethylene 1.718 0.087
CHClCCl2 Trichloroethylene 1.712 0.088
HCCCl Chloroacetylene 1.637 0.089
CFCl3 Trichloromonofluoromethane 1.764 0.090
ClCN chlorocyanogen 1.629 0.090
CF2CCl2 difluorodichloroethylene 1.706 0.091
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.717 0.094
CHClCCl2 Trichloroethylene 1.714 0.094
CCl4 Carbon tetrachloride 1.767 0.096
CHCl3 Chloroform 1.762 0.097
CHClCCl2 Trichloroethylene 1.720 0.098
C6H4Cl2 1,3-dichlorobenzene 1.736 0.098
CH2ClI chloroiodomethane 1.774 0.098
CF2Cl2 difluorodichloromethane 1.744 0.099
CH2Cl2 Methylene chloride 1.767 0.100
ClCOClCO Oxalyl chloride 1.744 0.101
CBrCl3 Methane, bromotrichloro- 1.765 0.102
CHF2Cl difluorochloromethane 1.747 0.103
CCl2O Phosgene 1.737 0.103
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.104
CH3Cl Methyl chloride 1.785 0.105
C6H4Cl2 1,4-dichlorobenzene 1.729 0.105
C3H5Cl 1-chloro-1-propene(Z) 1.735 0.105
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.718 0.107
C2H3Cl Ethene, chloro- 1.726 0.108
CH2CCl2 Ethene, 1,1-dichloro- 1.710 0.109
CH2FCl fluorochloromethane 1.762 0.109
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.109
C3H5Cl 1-chloro-1-propene(E) 1.728 0.110
C3H5ClO Oxirane, (chloromethyl)- 1.798 0.110
CH2ClCHO chloroacetaldehyde 1.782 0.111
CHFClBr fluorochlorobromomethane 1.745 0.112
CH3CCl2CH3 Propane, 2,2-dichloro- 1.799 0.112
CH2BrCl Methane, bromochloro- 1.755 0.113
CH2Cl chloromethyl radical 1.691 0.113
CH3COCl Acetyl Chloride 1.798 0.113
C2Cl2 dichloroacetylene 1.612 0.114
CH3CCl3 Ethane, 1,1,1-trichloro- 1.767 0.114
CBrClF2 Methane, bromochlorodifluoro- 1.736 0.114
CH2ClCHCl2 1,1,2-trichloroethane 1.776 0.114
C6H5Cl chlorobenzene 1.725 0.115
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.790 0.116
CH2ClCH2CH3 Propane, 1-chloro- 1.796 0.117
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.793 0.117
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.794 0.120
CH3CHCl2 Ethane, 1,1-dichloro- 1.766 0.122
CH3CH2Cl Ethyl chloride 1.789 0.125
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.780 0.134
CH3CHClCH3 Propane, 2-chloro- 1.798 0.140
CH2ClCCCl 1,3-dichloropropyne 1.779 0.142
CH2CHCHClCH3 1-Butene, 3-chloro- 1.813 0.143
C3H5Cl3 Propane, 1,2,3-trichloro- 1.790 0.149
HCCl Chloromethylene 1.696 0.154
CCl2 dichloromethylene 1.711 0.156
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.803 0.160
CH3CHClCH2CH3 Butane, 2-chloro- 1.781 0.161
CFCl chlorofluoromethylene 1.714 0.162
CCl carbon monochloride 1.649 0.168