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18 10 26 16 45

MP4/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 2 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 chloride0.013
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 0.013
HCCl Chloromethylene 1.696 0.020
CH2Cl2 Methylene chloride 1.767 0.020
CH2ClCCCl 1,3-dichloropropyne 1.638 0.021
HCCCl Chloroacetylene 1.637 0.022
CH3CHClCH3 Propane, 2-chloro- 1.798 0.024
CF2CCl2 difluorodichloroethylene 1.706 0.027
C6H4Cl2 1,4-dichlorobenzene 1.729 0.028
CH2BrCl Methane, bromochloro- 1.755 0.028
ClCOClCO Oxalyl chloride 1.744 0.030
CHFClBr fluorochlorobromomethane 1.745 0.031
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.032
CH2ClCCCl 1,3-dichloropropyne 1.779 0.037
CFCl chlorofluoromethylene 1.714 0.050