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18 10 26 16 45

B3LYP/aug-cc-pVTZ for rSH

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
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 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 CH2SHCH2SH 1,2-Ethanedithiol-0.055
Most positive difference CH3SH Methanethiol0.016

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2SHCH2SH 1,2-Ethanedithiol 1.400 -0.055
HS+ sulfur monohydride cation 1.374 -0.001
CH3CHSHCH3 2-Propanethiol 1.345 0.002
NH2SH Thiohydroxylamine 1.344 0.005
HS- mercapto anion 1.343 0.006
H2S2 Disulfane 1.342 0.008
HS Mercapto radical 1.341 0.009
C3H7SH 1-Propanethiol 1.336 0.009
H2S Hydrogen sulfide 1.336 0.009
CH3CH2SH ethanethiol 1.336 0.010
HOSH hydrogen thioperoxide 1.342 0.011
CH3SH Methanethiol 1.329 0.016