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

CCSD=FULL/CEP-121G for rCH

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 0 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 H2CO Formaldehyde-0.001
Most positive difference C3H5 Allyl radical0.032

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CO Formaldehyde 1.111 -0.001
C2H4 Ethylene 1.086 0.012
C3H6 Cyclopropane 1.083 0.013
C2H2 Acetylene 1.063 0.013
C2H6 Ethane 1.091 0.017
CH4 Methane 1.087 0.018
C3H5 Allyl radical 1.069 0.032