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

M06-2X/cc-pV(T+d)Z for rSS

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


Differences greater than 0.120 are in the 0.120 bin. Differences less than -0.120 are in the -0.120 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 histogram chart
-0.120 -0.100 -0.080 -0.060 -0.040 -0.020 -0.000 0.020 0.040 0.060 0.080 0.100 0.120
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer-0.118
Most positive difference FSSF Difluorodisulfane0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 2.155 -0.118
S2+ sulfur diatomic cation 1.825 -0.023
S2 Sulfur diatomic 1.889 -0.005
HSSSH trisulfane 2.054 -0.003
H2S2 Disulfane 2.056 -0.003
S4 Sulfur tetramer 1.898 0.000
CH3SSH Hydrogen methyl disulfide 2.038 0.006
FSSF Difluorodisulfane 1.890 0.011