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18 10 26 16 45

QCISD/cc-pVDZ 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 0 histogram chart histogram chart 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 HS+ sulfur monohydride cation0.004
Most positive difference CH3SH Methanethiol0.023

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HS+ sulfur monohydride cation 1.374 0.004
NH2SH Thiohydroxylamine 1.344 0.010
H2S2 Disulfane 1.342 0.013
H2S Hydrogen sulfide 1.336 0.016
HS Mercapto radical 1.341 0.017
HOSH hydrogen thioperoxide 1.342 0.017
CH3CH2SH ethanethiol 1.336 0.017
HS- mercapto anion 1.343 0.022
CH3SH Methanethiol 1.329 0.023