return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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

MP4/aug-cc-pVTZ for rCF

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CFCl chlorofluoromethylene-0.011
Most positive difference FCO Carbonyl fluoride0.013

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CFCl chlorofluoromethylene 1.320 -0.011
CH2BrF Methane, bromofluoro- 1.375 -0.005
C2H2ClF 1-chloro-1-fluoroethylene 1.341 -0.002
CHFClBr fluorochlorobromomethane 1.356 0.001
CF2CCl2 difluorodichloroethylene 1.315 0.003
FCO Carbonyl fluoride 1.326 0.013