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18 10 26 16 45

wB97X-D/daug-cc-pVTZ for rCS

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


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

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.010
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.010
H2CS Thioformaldehyde 1.611 -0.008
SCSe Carbon sulfide selenide 1.553 -0.005
CS2 Carbon disulfide 1.554 -0.003
CH3SH Methanethiol 1.818 -0.001
CH2CS Thioketene 1.554 0.002
C2H4S Thiirane 1.815 0.002
CH3CSNH2 Ethanethioamide 1.647 0.002
CH3CHS Thioacetaldehyde 1.610 0.002
OCS Carbonyl sulfide 1.560 0.004
CH3SCH3 Dimethyl sulfide 1.802 0.004
CH3SOCH3 Dimethyl sulfoxide 1.799 0.011