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18 10 26 16 45

SVWN/aug-cc-pVDZ for rSH

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
histogram chart 2 histogram chart histogram chart
histogram chart 0 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 CH3CHSHCH3 2-Propanethiol0.024
Most positive difference CH3SH Methanethiol0.037

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.345 0.024
HS- mercapto anion 1.343 0.025
HS+ sulfur monohydride cation 1.374 0.027
NH2SH Thiohydroxylamine 1.344 0.028
H2S Hydrogen sulfide 1.336 0.029
C3H7SH 1-Propanethiol 1.336 0.030
HS Mercapto radical 1.341 0.030
H2S2 Disulfane 1.342 0.031
CH3CH2SH ethanethiol 1.336 0.031
HOSH hydrogen thioperoxide 1.342 0.034
CH3SH Methanethiol 1.329 0.037