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Compare Bonds

18 10 26 16 45

QCISD(T)=FULL/Def2TZVPP 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 2 histogram chart 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 thioformamide0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.011
C2H6O2S Dimethyl sulfone 1.777 -0.003
SCSe Carbon sulfide selenide 1.553 0.003
C2H4S Thiirane 1.815 0.004
CH3SCH3 Dimethyl sulfide 1.802 0.004
H2CS Thioformaldehyde 1.611 0.004
CS2 Carbon disulfide 1.554 0.005
CH3CH2SH ethanethiol 1.820 0.005
HNCS Isothiocyanic acid 1.567 0.005
OCS Carbonyl sulfide 1.560 0.007
CH2CS Thioketene 1.554 0.008
CHSNH2 thioformamide 1.626 0.011