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18 10 26 16 45

HF/CEP-31G for rSH

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


Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 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 histogram chart
-0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2SHCH2SH 1,2-Ethanedithiol-0.039
Most positive difference CH3CH2SH ethanethiol0.040

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2SHCH2SH 1,2-Ethanedithiol 1.400 -0.039
HS+ sulfur monohydride cation 1.374 0.017
NH2SH Thiohydroxylamine 1.344 0.017
CH3CHSHCH3 2-Propanethiol 1.345 0.018
HOSH hydrogen thioperoxide 1.342 0.020
H2S2 Disulfane 1.342 0.021
H2S Hydrogen sulfide 1.336 0.026
C3H7SH 1-Propanethiol 1.336 0.026
HS Mercapto radical 1.341 0.030
CH3SH Methanethiol 1.329 0.033
HS- mercapto anion 1.343 0.039
CH3CH2SH ethanethiol 1.322 0.040