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

wB97X-D/SDD for rSH

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
-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 HS+ sulfur monohydride cation0.018
Most positive difference HS- mercapto anion0.041

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HS+ sulfur monohydride cation 1.374 0.018
H2S2 Disulfane 1.342 0.029
H2S Hydrogen sulfide 1.336 0.031
HOSH hydrogen thioperoxide 1.342 0.031
NH2SH Thiohydroxylamine 1.344 0.032
CH3CH2SH ethanethiol 1.336 0.033
CH3SH Methanethiol 1.329 0.039
HS- mercapto anion 1.343 0.041