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

PBEPBE/3-21G* for rSS

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 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
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S2+ sulfur diatomic cation0.020
Most positive difference SSO Disulfur monoxide0.040

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S2+ sulfur diatomic cation 1.825 0.020
H2S2 Disulfane 2.056 0.021
FSSF Difluorodisulfane 1.890 0.028
S3 Sulfur trimer 1.917 0.030
HSSSH trisulfane 2.054 0.032
S2 Sulfur diatomic 1.889 0.033
CH3SSH Hydrogen methyl disulfide 2.038 0.033
SSO Disulfur monoxide 1.884 0.040