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18 10 26 16 45

mPW1PW91/6-311G* for rCCl

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 14
histogram chart 12 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
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 histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2ClCCCl 1,3-dichloropropyne-0.004
Most positive difference CFCl chlorofluoromethylene0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2ClCCCl 1,3-dichloropropyne 1.638 -0.004
C2Cl4 Tetrachloroethylene 1.718 -0.003
C3H5ClO Oxirane, (chloromethyl)- 1.798 -0.002
CH3Cl Methyl chloride 1.785 -0.001
CHClCCl2 Trichloroethylene 1.714 -0.001
HCCCl Chloroacetylene 1.637 -0.000
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.717 0.000
CHClCCl2 Trichloroethylene 1.712 0.001
ClCN chlorocyanogen 1.629 0.002
CH2ClCHO chloroacetaldehyde 1.782 0.002
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.790 0.003
C6H4Cl2 1,3-dichlorobenzene 1.736 0.003
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.793 0.004
CH2ClCH2CH3 Propane, 1-chloro- 1.796 0.004
C3H5Cl 1-chloro-1-propene(Z) 1.735 0.005
CHClCCl2 Trichloroethylene 1.720 0.005
CH2Cl2 Methylene chloride 1.767 0.005
CFCl3 Trichloromonofluoromethane 1.764 0.006
CBrCl3 Methane, bromotrichloro- 1.765 0.006
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.007
CCl4 Carbon tetrachloride 1.767 0.007
CH3CCl2CH3 Propane, 2,2-dichloro- 1.799 0.007
CHCl3 Chloroform 1.762 0.007
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.794 0.007
CH2ClCHCl2 1,1,2-trichloroethane 1.776 0.008
HCCl Chloromethylene 1.696 0.008
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.718 0.008
ClCOClCO Oxalyl chloride 1.744 0.009
CF2CCl2 difluorodichloroethylene 1.706 0.009
C2H3Cl Ethene, chloro- 1.726 0.009
C3H5Cl 1-chloro-1-propene(E) 1.728 0.010
C6H4Cl2 1,4-dichlorobenzene 1.729 0.010
CH2Cl chloromethyl radical 1.691 0.010
CF3Cl Methane, chlorotrifluoro- 1.752 0.010
CH3CH2Cl Ethyl chloride 1.789 0.012
CH2BrCl Methane, bromochloro- 1.755 0.012
CCl2O Phosgene 1.737 0.013
CH2CHCHClCH3 1-Butene, 3-chloro- 1.813 0.013
CCl2 dichloromethylene 1.711 0.016
C6H5Cl chlorobenzene 1.725 0.018
CH2CCl2 Ethene, 1,1-dichloro- 1.710 0.018
CH2FCl fluorochloromethane 1.762 0.018
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.018
CH3COCl Acetyl Chloride 1.798 0.019
CCl carbon monochloride 1.649 0.019
CH3CCl3 Ethane, 1,1,1-trichloro- 1.767 0.019
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.780 0.020
CHFClBr fluorochlorobromomethane 1.745 0.020
CH3CHClCH3 Propane, 2-chloro- 1.798 0.021
CH3CHCl2 Ethane, 1,1-dichloro- 1.766 0.022
CF2Cl2 difluorodichloromethane 1.744 0.023
C3H5Cl3 Propane, 1,2,3-trichloro- 1.790 0.023
C2Cl2 dichloroacetylene 1.612 0.023
CHF2Cl difluorochloromethane 1.747 0.027
CH2ClCCCl 1,3-dichloropropyne 1.779 0.028
CBrClF2 Methane, bromochlorodifluoro- 1.736 0.029
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.803 0.035
CH3CHClCH2CH3 Butane, 2-chloro- 1.781 0.040
CFCl chlorofluoromethylene 1.714 0.046