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18 10 26 16 45

CISD/daug-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 0 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 OCS Carbonyl sulfide0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.001
SCSe Carbon sulfide selenide 1.553 0.008
CH3CSNH2 Ethanethioamide 1.647 0.010
H2CS Thioformaldehyde 1.611 0.010
CS2 Carbon disulfide 1.554 0.011
CH3CHS Thioacetaldehyde 1.610 0.013
CH3SCH3 Dimethyl sulfide 1.802 0.015
C2H4S Thiirane 1.815 0.017
CH2CS Thioketene 1.554 0.018
OCS Carbonyl sulfide 1.560 0.020