return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

MP4=FULL/cc-pVDZ for rCCl

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3Cl Methyl chloride0.008
Most positive difference CFCl chlorofluoromethylene0.063

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3Cl Methyl chloride 1.785 0.008
CH2Cl2 Methylene chloride 1.767 0.019
CH2ClCCCl 1,3-dichloropropyne 1.638 0.023
CH3CHClCH3 Propane, 2-chloro- 1.798 0.023
C6H4Cl2 1,4-dichlorobenzene 1.729 0.024
HCCCl Chloroacetylene 1.637 0.025
HCCl Chloromethylene 1.696 0.026
CF2CCl2 difluorodichloroethylene 1.706 0.028
CH2BrCl Methane, bromochloro- 1.755 0.028
ClCOClCO Oxalyl chloride 1.744 0.030
C2H2ClF 1-chloro-1-fluoroethylene 1.704 0.031
CH2ClCCCl 1,3-dichloropropyne 1.779 0.031
CHFClBr fluorochlorobromomethane 1.745 0.034
CFCl chlorofluoromethylene 1.714 0.063