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18 10 26 16 45

QCISD(T)/TZVP 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 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 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 CH3Cl Methyl chloride0.015
Most positive difference CFCl chlorofluoromethylene0.050

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3Cl Methyl chloride 1.785 0.015
CF3Cl Methane, chlorotrifluoro- 1.752 0.018
CH2Cl2 Methylene chloride 1.767 0.021
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.742 0.022
CH2ClCCCl 1,3-dichloropropyne 1.638 0.023
HCCCl Chloroacetylene 1.637 0.024
HCCl Chloromethylene 1.696 0.025
ClCOClCO Oxalyl chloride 1.744 0.026
CH3CHClCH3 Propane, 2-chloro- 1.798 0.026
CF2CCl2 difluorodichloroethylene 1.706 0.028
C6H4Cl2 1,4-dichlorobenzene 1.729 0.028
CH2BrCl Methane, bromochloro- 1.755 0.028
CHFClBr fluorochlorobromomethane 1.745 0.031
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.032
CF2Cl2 difluorodichloromethane 1.744 0.033
CH2ClCCCl 1,3-dichloropropyne 1.779 0.037
CFCl chlorofluoromethylene 1.714 0.050