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

ROMP2/STO-3G for rSH

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


Differences greater than 0.022 are in the 0.022 bin. Differences less than -0.002 are in the -0.002 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
-0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020 0.022
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HS Mercapto radical0.013
Most positive difference HS- mercapto anion0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HS Mercapto radical 1.341 0.013
HS+ sulfur monohydride cation 1.374 0.018
HS- mercapto anion 1.343 0.020