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18 10 26 16 45

wB97X-D/aug-cc-pVDZ for rCS

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 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 CH3SSH Hydrogen methyl disulfide-0.001
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.022

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.001
H2CS Thioformaldehyde 1.611 0.005
CH3SH Methanethiol 1.818 0.008
SCSe Carbon sulfide selenide 1.553 0.009
CS2 Carbon disulfide 1.554 0.009
CH3CSNH2 Ethanethioamide 1.647 0.013
CH3SCH3 Dimethyl sulfide 1.802 0.013
CH3CHS Thioacetaldehyde 1.610 0.014
C2H4S Thiirane 1.815 0.015
HNCS Isothiocyanic acid 1.567 0.015
CH2CS Thioketene 1.554 0.015
OCS Carbonyl sulfide 1.560 0.016
C3H6S3 1,3,5-Trithiane 1.801 0.018
C2H6O2S Dimethyl sulfone 1.777 0.020
CHSNH2 thioformamide 1.626 0.020
CH3SOCH3 Dimethyl sulfoxide 1.799 0.022