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

HSEh1PBE/6-31+G** for rSS

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


Differences greater than 0.050 are in the 0.050 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 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer-0.007
Most positive difference ClSSCl Disulfur dichloride0.034

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 2.155 -0.007
S2+ sulfur diatomic cation 1.825 0.004
S2 Sulfur diatomic 1.889 0.010
S8 Octasulfur 2.059 0.014
S3 Sulfur trimer 1.917 0.014
H2S2 Disulfane 2.056 0.017
HSSSH trisulfane 2.054 0.018
CH3SSCH3 Disulfide, dimethyl 2.038 0.019
SSO Disulfur monoxide 1.884 0.019
S4 Sulfur tetramer 1.898 0.021
FSSF Difluorodisulfane 1.890 0.027
CH3SSH Hydrogen methyl disulfide 2.038 0.028
ClSSCl Disulfur dichloride 1.931 0.034