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18 10 26 16 45

M06-2X/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-0.002
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.002
H2CS Thioformaldehyde 1.611 0.001
SCSe Carbon sulfide selenide 1.553 0.004
C2H4S Thiirane 1.815 0.006
CH3SH Methanethiol 1.818 0.007
CS2 Carbon disulfide 1.554 0.008
CH3CSNH2 Ethanethioamide 1.647 0.009
CH3CHS Thioacetaldehyde 1.610 0.010
CH3SCH3 Dimethyl sulfide 1.802 0.012
CH2CS Thioketene 1.554 0.012
HNCS Isothiocyanic acid 1.567 0.015
OCS Carbonyl sulfide 1.560 0.016
C2H6O2S Dimethyl sulfone 1.777 0.016
C3H6S3 1,3,5-Trithiane 1.801 0.017
CHSNH2 thioformamide 1.626 0.018
CH3SOCH3 Dimethyl sulfoxide 1.799 0.019