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18 10 26 16 45

B3LYPultrafine/3-21G for rCCl

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 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 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-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 CH2ClCCCl 1,3-dichloropropyne0.072
Most positive difference CFCl chlorofluoromethylene0.244

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2ClCCCl 1,3-dichloropropyne 1.638 0.072
HCCCl Chloroacetylene 1.637 0.077
CF2CCl2 difluorodichloroethylene 1.706 0.083
CCl4 Carbon tetrachloride 1.767 0.087
C6H4Cl2 1,3-dichlorobenzene 1.736 0.093
CHCl3 Chloroform 1.762 0.093
CH3CCl2CH3 Propane, 2,2-dichloro- 1.799 0.098
C6H4Cl2 1,4-dichlorobenzene 1.729 0.100
CH2Cl2 Methylene chloride 1.767 0.103
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.115
CH2ClI chloroiodomethane 1.774 0.115
CH3Cl Methyl chloride 1.785 0.116
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.130
CH2BrCl Methane, bromochloro- 1.755 0.132
CH3CHClCH3 Propane, 2-chloro- 1.798 0.132
ClCOClCO Oxalyl chloride 1.744 0.136
CF2Cl2 difluorodichloromethane 1.744 0.137
CF3Cl Methane, chlorotrifluoro- 1.752 0.140
CH2ClCCCl 1,3-dichloropropyne 1.779 0.148
CHFClBr fluorochlorobromomethane 1.745 0.157
CFCl chlorofluoromethylene 1.714 0.244