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18 10 26 16 45

B97D3/cc-pV(T+d)Z 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
-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 H2CS Thioformaldehyde0.001
Most positive difference C2H6O2S Dimethyl sulfone0.021

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 0.001
CH3SSH Hydrogen methyl disulfide 1.823 0.002
OCS Carbonyl sulfide 1.560 0.005
C2H4S Thiirane 1.815 0.006
CH2CS Thioketene 1.554 0.006
CH3CSNH2 Ethanethioamide 1.647 0.007
CH3SH Methanethiol 1.818 0.010
CH3CHS Thioacetaldehyde 1.610 0.011
CH3CH2SH ethanethiol 1.820 0.020
C2H6O2S Dimethyl sulfone 1.777 0.021