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18 10 26 16 45

CCD/6-31G(2df,p) for rCS

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


Differences greater than 0.016 are in the 0.016 bin. Differences less than -0.008 are in the -0.008 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.008 -0.006 -0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.007
Most positive difference C3H6S3 1,3,5-Trithiane0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.007
SCSe Carbon sulfide selenide 1.553 -0.005
HCS+ Thioformyl cation 1.478 -0.003
H2CS Thioformaldehyde 1.611 -0.002
CH3CSNH2 Ethanethioamide 1.647 -0.002
CS2 Carbon disulfide 1.554 -0.002
C2H6O2S Dimethyl sulfone 1.777 -0.001
C2H4S Thiirane 1.815 0.002
CH3SH Methanethiol 1.818 0.002
CH3CHS Thioacetaldehyde 1.610 0.003
CH2CS Thioketene 1.554 0.004
HNCS Isothiocyanic acid 1.567 0.008
OCS Carbonyl sulfide 1.560 0.008
CH3SCH3 Dimethyl sulfide 1.802 0.008
CHSNH2 thioformamide 1.626 0.009
C3H6S3 1,3,5-Trithiane 1.801 0.011