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

B1B95/CEP-31G for rSH

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


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

  Species Name Difference (Å)
Most negative difference CH2SHCH2SH 1,2-Ethanedithiol-0.011
Most positive difference CH3CH2SH ethanethiol0.066

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2SHCH2SH 1,2-Ethanedithiol 1.400 -0.011
CH3CHSHCH3 2-Propanethiol 1.345 0.045
H2S2 Disulfane 1.342 0.049
H2S Hydrogen sulfide 1.336 0.052
C3H7SH 1-Propanethiol 1.336 0.053
HS Mercapto radical 1.341 0.057
CH3SH Methanethiol 1.329 0.058
CH3CH2SH ethanethiol 1.322 0.066