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18 10 26 16 45

B3LYPultrafine/cc-pVTZ for rSS

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


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

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer-0.013
Most positive difference CH3SSH Hydrogen methyl disulfide0.038

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 2.155 -0.013
ClS2 Sulfur chloride 1.906 0.016
S3 Sulfur trimer 1.917 0.019
S2 Sulfur diatomic 1.889 0.024
S4 Sulfur tetramer 1.898 0.026
S8 Octasulfur 2.059 0.027
SSO Disulfur monoxide 1.884 0.027
CH3SSCH3 Disulfide, dimethyl 2.038 0.029
H2S2 Disulfane 2.056 0.029
HSSSH trisulfane 2.053 0.032
ClSSCl Disulfur dichloride 1.931 0.033
CH3SSH Hydrogen methyl disulfide 2.038 0.038