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18 10 26 16 45

B2PLYP=FULLultrafine/6-311+G(3df,2p) for rCS

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


Differences greater than 0.012 are in the 0.012 bin. Differences less than -0.012 are in the -0.012 bin.

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

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.011
Most positive difference CHSNH2 thioformamide0.009

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.011
H2CS Thioformaldehyde 1.611 -0.003
CH3CSNH2 Ethanethioamide 1.647 0.000
SCSe Carbon sulfide selenide 1.553 0.001
C2H6O2S Dimethyl sulfone 1.777 0.001
HNCS Isothiocyanic acid 1.567 0.002
CS2 Carbon disulfide 1.554 0.002
CH2CS Thioketene 1.554 0.002
OCS Carbonyl sulfide 1.560 0.002
C2H4S Thiirane 1.815 0.003
CH3SCH3 Dimethyl sulfide 1.802 0.003
CH3CHS Thioacetaldehyde 1.610 0.006
CH3SOCH3 Dimethyl sulfoxide 1.799 0.007
CHSNH2 thioformamide 1.626 0.009