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18 10 26 16 45

PBE1PBE/3-21G* for rCS

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


Differences greater than 0.020 are in the 0.020 bin. Differences less than -0.004 are in the -0.004 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
-0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.003
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.018

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.003
H2CS Thioformaldehyde 1.611 -0.002
CS2 Carbon disulfide 1.554 -0.001
SCSe Carbon sulfide selenide 1.553 0.000
C2H6O2S Dimethyl sulfone 1.777 0.000
OCS Carbonyl sulfide 1.560 0.002
CH3SH Methanethiol 1.818 0.004
CH2CS Thioketene 1.554 0.004
CH3CSNH2 Ethanethioamide 1.647 0.006
CH3CHS Thioacetaldehyde 1.610 0.008
C2H4S Thiirane 1.815 0.009
CH3SCH3 Dimethyl sulfide 1.802 0.010
CHSNH2 thioformamide 1.626 0.015
C3H6S3 1,3,5-Trithiane 1.801 0.016
CH3SOCH3 Dimethyl sulfoxide 1.799 0.018