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18 10 26 16 45

B3LYPultrafine/6-311+G(3df,2p) for rCS

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


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

  Species Name Difference (Å)
Most negative difference H2CS Thioformaldehyde-0.005
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 -0.005
SCSe Carbon sulfide selenide 1.553 -0.003
CH3SSH Hydrogen methyl disulfide 1.823 -0.002
CS2 Carbon disulfide 1.554 -0.000
HNCS Isothiocyanic acid 1.567 0.002
CH2CS Thioketene 1.554 0.002
OCS Carbonyl sulfide 1.560 0.003
CH3CSNH2 Ethanethioamide 1.647 0.004
CH3CHS Thioacetaldehyde 1.610 0.006
CH3SH Methanethiol 1.818 0.006
C2H4S Thiirane 1.815 0.009
CH3SCH3 Dimethyl sulfide 1.802 0.011
CHSNH2 thioformamide 1.626 0.011
C2H6O2S Dimethyl sulfone 1.777 0.012
CH3SOCH3 Dimethyl sulfoxide 1.799 0.019