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18 10 26 16 45

B3PW91/3-21G 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 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart histogram chart
histogram chart 10 histogram chart histogram chart histogram chart
histogram chart 8 histogram chart histogram chart histogram chart
histogram chart 6 histogram chart histogram chart histogram chart
histogram chart 4 histogram chart histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart 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 CH2ClCCCl 1,3-dichloropropyne0.063
Most positive difference CFCl chlorofluoromethylene0.227

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2ClCCCl 1,3-dichloropropyne 1.638 0.063
C2Cl4 Tetrachloroethylene 1.718 0.065
ClCN chlorocyanogen 1.629 0.065
HCCCl Chloroacetylene 1.637 0.068
CHClCCl2 Trichloroethylene 1.712 0.068
CF2CCl2 difluorodichloroethylene 1.706 0.071
CCl4 Carbon tetrachloride 1.767 0.074
CHClCCl2 Trichloroethylene 1.720 0.078
C6H4Cl2 1,3-dichlorobenzene 1.736 0.079
CHClCCl2 Trichloroethylene 1.714 0.081
CHCl3 Chloroform 1.762 0.081
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.717 0.082
CH3CCl2CH3 Propane, 2,2-dichloro- 1.799 0.083
C6H4Cl2 1,4-dichlorobenzene 1.729 0.086
CBrCl3 Methane, bromotrichloro- 1.765 0.088
CH3CCl3 Ethane, 1,1,1-trichloro- 1.767 0.089
CFCl3 Trichloromonofluoromethane 1.764 0.089
C2Cl2 dichloroacetylene 1.612 0.089
CH2Cl2 Methylene chloride 1.767 0.090
CH2CCl2 Ethene, 1,1-dichloro- 1.710 0.091
C3H5Cl 1-chloro-1-propene(Z) 1.735 0.096
C6H5Cl chlorobenzene 1.725 0.096
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.718 0.096
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.098
C3H5Cl 1-chloro-1-propene(E) 1.728 0.099
CH3Cl Methyl chloride 1.785 0.100
C3H5ClO Oxirane, (chloromethyl)- 1.798 0.100
CH2ClI chloroiodomethane 1.774 0.100
CH2ClCHO chloroacetaldehyde 1.782 0.100
C2H3Cl Ethene, chloro- 1.726 0.101
CH2ClCHCl2 1,1,2-trichloroethane 1.776 0.102
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.790 0.103
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.793 0.104
CH3CHCl2 Ethane, 1,1-dichloro- 1.766 0.104
CH2ClCH2CH3 Propane, 1-chloro- 1.796 0.106
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.794 0.107
CH2CHCHClCH3 1-Butene, 3-chloro- 1.813 0.110
CCl2O Phosgene 1.737 0.110
CH3CH2Cl Ethyl chloride 1.789 0.111
CH3CHClCH3 Propane, 2-chloro- 1.798 0.114
ClCOClCO Oxalyl chloride 1.744 0.115
CH2BrCl Methane, bromochloro- 1.755 0.116
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.117
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.803 0.118
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.780 0.119
C3H5Cl3 Propane, 1,2,3-trichloro- 1.790 0.121
CF2Cl2 difluorodichloromethane 1.744 0.122
CF3Cl Methane, chlorotrifluoro- 1.752 0.124
CH2ClCCCl 1,3-dichloropropyne 1.779 0.129
CH3CHClCH2CH3 Butane, 2-chloro- 1.781 0.133
CHFClBr fluorochlorobromomethane 1.745 0.139
CH2FCl fluorochloromethane 1.762 0.144
CBrClF2 Methane, bromochlorodifluoro- 1.736 0.149
CH3COCl Acetyl Chloride 1.798 0.156
CHF2Cl difluorochloromethane 1.747 0.159
CCl2 dichloromethylene 1.711 0.160
HCCl Chloromethylene 1.696 0.165
CCl carbon monochloride 1.649 0.175
CFCl chlorofluoromethylene 1.714 0.227