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18 10 26 16 45

B3LYP/aug-cc-pVQZ 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 2 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
-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-dichloropropyne0.000
Most positive difference CH2ClCCCl 1,3-dichloropropyne0.045

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2ClCCCl 1,3-dichloropropyne 1.638 0.000
HCCl Chloromethylene 1.696 0.004
CCl carbon monochloride 1.649 0.009
CH2Cl chloromethyl radical 1.691 0.010
CH3Cl Methyl chloride 1.785 0.012
CCl4 Carbon tetrachloride 1.767 0.015
CH2Cl2 Methylene chloride 1.767 0.016
CHCl3 Chloroform 1.762 0.016
CH2ClCH2CH3 Propane, 1-chloro- 1.796 0.017
CF3Cl Methane, chlorotrifluoro- 1.752 0.020
CH2BrCl Methane, bromochloro- 1.755 0.021
CHFClBr fluorochlorobromomethane 1.745 0.027
CF2Cl2 difluorodichloromethane 1.744 0.033
CBrClF2 Methane, bromochlorodifluoro- 1.736 0.039
CFCl chlorofluoromethylene 1.714 0.044
CH2ClCCCl 1,3-dichloropropyne 1.779 0.045