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/STO-3G for rSH

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


Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2SHCH2SH 1,2-Ethanedithiol-0.035
Most positive difference HS+ sulfur monohydride cation0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2SHCH2SH 1,2-Ethanedithiol 1.400 -0.035
H2S Hydrogen sulfide 1.336 0.026
CH3CH2SH ethanethiol 1.336 0.029
HS- mercapto anion 1.343 0.029
HS Mercapto radical 1.341 0.030
H2S2 Disulfane 1.342 0.032
HS+ sulfur monohydride cation 1.374 0.046