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/daug-cc-pVDZ for rHC

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
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 CH2CHCH2F Allyl Fluoride-0.011
Most positive difference CH3SSH Hydrogen methyl disulfide0.015

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2CHCH2F Allyl Fluoride 1.105 -0.011
CH3CSNH2 Ethanethioamide 1.102 -0.005
CH2CHCH2F Allyl Fluoride 1.098 0.007
CH2CHCH2F Allyl Fluoride 1.090 0.008
CH2CHCH2F Allyl Fluoride 1.080 0.013
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH3SSH Hydrogen methyl disulfide 1.089 0.015