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

QCISD(TQ)/6-31G for rCH

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 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
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference H2CO Formaldehyde-0.006
Most positive difference C3H5 Allyl radical0.029

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CO Formaldehyde 1.111 -0.006
C2H4 Ethylene 1.086 0.008
C3H6 Cyclopropane 1.083 0.009
C2H2 Acetylene 1.063 0.011
CH4 Methane 1.087 0.014
C3H5 Allyl radical 1.069 0.029