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18 10 26 16 45

M06-2X/3-21G 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 2 histogram chart
histogram chart 0 histogram chart 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 HS+ sulfur monohydride cation0.020
Most positive difference CH3SH Methanethiol0.038

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HS+ sulfur monohydride cation 1.374 0.020
NH2SH Thiohydroxylamine 1.344 0.024
H2S2 Disulfane 1.342 0.027
HOSH hydrogen thioperoxide 1.342 0.028
H2S Hydrogen sulfide 1.336 0.029
HS Mercapto radical 1.341 0.031
CH3CH2SH ethanethiol 1.336 0.032
HS- mercapto anion 1.343 0.038
CH3SH Methanethiol 1.329 0.038