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

HF/LANL2DZ for rHC

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


Differences greater than 0.010 are in the 0.010 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart 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 histogram chart histogram chart
-0.050 -0.045 -0.040 -0.035 -0.030 -0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.045
Most positive difference CH2ClI chloroiodomethane0.009

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.045
CH2CHCH2F Allyl Fluoride 1.105 -0.033
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.031
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.026
C6H4Cl2 1,3-dichlorobenzene 1.091 -0.022
CH3CSNH2 Ethanethioamide 1.102 -0.021
C6H4Cl2 1,3-dichlorobenzene 1.091 -0.020
CH2ClCCCl 1,3-dichloropropyne 1.093 -0.018
CH2CHCH2F Allyl Fluoride 1.098 -0.017
CH2ClCHO chloroacetaldehyde 1.093 -0.016
H2CSe Selenoformaldehyde 1.090 -0.016
C6H4Cl2 1,3-dichlorobenzene 1.085 -0.015
CHSNH2 thioformamide 1.090 -0.015
C7H8 Norbornadiene 1.095 -0.014
CH2CHCH2F Allyl Fluoride 1.090 -0.014
C7H8 Norbornadiene 1.090 -0.013
C2H2N2O Furazan 1.076 -0.013
C2H5I Ethyl iodide 1.093 -0.011
C6H4Cl2 1,4-dichlorobenzene 1.081 -0.011
C7H8 Norbornadiene 1.081 -0.011
CH3SSH Hydrogen methyl disulfide 1.087 -0.011
CH3SSH Hydrogen methyl disulfide 1.087 -0.010
CH2FI fluoroiodomethane 1.082 -0.010
C2H5I Ethyl iodide 1.086 -0.010
CH3SSH Hydrogen methyl disulfide 1.089 -0.009
C2H5I Ethyl iodide 1.093 -0.007
CH2CHCH2F Allyl Fluoride 1.080 -0.007
C6H6 Trimethylenecycopropane 1.072 0.002
C2H3NO Nitrosoethylene 1.070 0.003
CH2ClI chloroiodomethane 1.062 0.009