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18 10 26 16 45

M06-2X/3-21G* for rSS

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


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

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer-0.056
Most positive difference ClSSCl Disulfur dichloride0.033

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 2.155 -0.056
S2+ sulfur diatomic cation 1.825 -0.018
S3 Sulfur trimer 1.917 -0.010
SSO Disulfur monoxide 1.884 -0.007
S2 Sulfur diatomic 1.889 0.001
S8 Octasulfur 2.059 0.001
ClS2 Sulfur chloride 1.906 0.002
S4 Sulfur tetramer 1.898 0.005
H2S2 Disulfane 2.056 0.007
HSSSH trisulfane 2.054 0.009
CH3SSCH3 Disulfide, dimethyl 2.038 0.010
CH3SSH Hydrogen methyl disulfide 2.038 0.017
FSSF Difluorodisulfane 1.890 0.030
ClSSCl Disulfur dichloride 1.931 0.033