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

G4 for rSH

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


Differences greater than 0.060 are in the 0.060 bin. Differences less than -0.060 are in the -0.060 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.060 -0.050 -0.040 -0.030 -0.020 -0.010 -0.000 0.010 0.020 0.030 0.040 0.050 0.060
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2SHCH2SH 1,2-Ethanedithiol-0.054
Most positive difference CH3SH Methanethiol0.017

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2SHCH2SH 1,2-Ethanedithiol 1.400 -0.054
HS+ sulfur monohydride cation 1.374 -0.001
CH3CHSHCH3 2-Propanethiol 1.345 0.003
NH2SH Thiohydroxylamine 1.344 0.007
HS- mercapto anion 1.343 0.008
H2S2 Disulfane 1.342 0.009
H2S Hydrogen sulfide 1.336 0.010
HS Mercapto radical 1.341 0.010
C3H7SH 1-Propanethiol 1.336 0.010
CH3CH2SH ethanethiol 1.336 0.011
HOSH hydrogen thioperoxide 1.342 0.013
CH3SH Methanethiol 1.329 0.017