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18 10 26 16 45

MP2/STO-3G for rSH

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


Differences greater than 0.022 are in the 0.022 bin. Differences less than -0.002 are in the -0.002 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
-0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020 0.022
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference NH2SH Thiohydroxylamine0.008
Most positive difference CH3SH Methanethiol0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
NH2SH Thiohydroxylamine 1.344 0.008
HS Mercapto radical 1.341 0.013
H2S2 Disulfane 1.342 0.014
CH3CH2SH ethanethiol 1.336 0.014
HOSH hydrogen thioperoxide 1.342 0.017
HS+ sulfur monohydride cation 1.374 0.019
HS- mercapto anion 1.343 0.020
CH3SH Methanethiol 1.329 0.020