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

LSDA/CEP-31G for rCC

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


Differences greater than 0.110 are in the 0.110 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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H5 Allyl radical-0.009
Most positive difference C2H2 Acetylene0.057

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H5 Allyl radical 1.428 -0.009
C2H6 Ethane 1.536 0.013
CH2CHCH3 Propene 1.353 0.022
CH2CHCH3 Propene 1.488 0.029
C2H4 Ethylene 1.339 0.038
C3H6 Cyclopropane 1.501 0.045
C2H2 Acetylene 1.203 0.057