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18 10 26 16 45

B3LYP/6-311+G(3df,2p) 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 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart 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 CH3CHClCH2CH3 Butane, 2-chloro-0.052

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 0.001
ClCN chlorocyanogen 1.629 0.002
CHClCCl2 Trichloroethylene 1.714 0.003
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.717 0.004
CHClCCl2 Trichloroethylene 1.712 0.004
CCl carbon monochloride 1.649 0.005
CH2Cl chloromethyl radical 1.691 0.006
C3H5ClO Oxirane, (chloromethyl)- 1.798 0.008
CH3Cl Methyl chloride 1.785 0.009
CHClCCl2 Trichloroethylene 1.720 0.010
CCl2 dichloromethylene 1.711 0.011
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.011
CFCl3 Trichloromonofluoromethane 1.764 0.012
C2H3Cl Ethene, chloro- 1.726 0.012
CCl4 Carbon tetrachloride 1.767 0.013
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.718 0.013
CH2Cl2 Methylene chloride 1.767 0.013
CHCl3 Chloroform 1.762 0.014
C6H4Cl2 1,4-dichlorobenzene 1.729 0.014
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.790 0.016
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.793 0.016
CCl2O Phosgene 1.737 0.016
CF3Cl Methane, chlorotrifluoro- 1.752 0.016
CH2BrCl Methane, bromochloro- 1.755 0.017
CH3CCl2CH3 Propane, 2,2-dichloro- 1.799 0.017
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.794 0.018
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.018
CH2ClCHCl2 1,1,2-trichloroethane 1.776 0.018
CH2CCl2 Ethene, 1,1-dichloro- 1.710 0.021
C6H5Cl chlorobenzene 1.725 0.022
CH3COCl Acetyl Chloride 1.798 0.023
CH3CH2Cl Ethyl chloride 1.789 0.023
CHFClBr fluorochlorobromomethane 1.745 0.023
C2Cl2 dichloroacetylene 1.612 0.024
CH2CHCHClCH3 1-Butene, 3-chloro- 1.813 0.027
CH3CCl3 Ethane, 1,1,1-trichloro- 1.767 0.027
CF2Cl2 difluorodichloromethane 1.744 0.029
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.780 0.031
CH3CHCl2 Ethane, 1,1-dichloro- 1.766 0.032
C3H5Cl3 Propane, 1,2,3-trichloro- 1.790 0.037
CFCl chlorofluoromethylene 1.714 0.041
CH2ClCCCl 1,3-dichloropropyne 1.779 0.042
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.803 0.049
CH3CHClCH2CH3 Butane, 2-chloro- 1.781 0.052