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

B97D3/6-31G(2df,p) for rSS

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer0.021
Most positive difference S4 Sulfur tetramer0.061

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 1.898 0.021
H2S2 Disulfane 2.056 0.023
S3 Sulfur trimer 1.917 0.023
S2 Sulfur diatomic 1.889 0.030
CH3SSH Hydrogen methyl disulfide 2.038 0.032
SSO Disulfur monoxide 1.884 0.034
S4 Sulfur tetramer 2.155 0.061