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18 10 26 16 45

B97D3/daug-cc-pVTZ for rCS

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 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
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference H2CS Thioformaldehyde0.006
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.041

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 0.006
CH3SSH Hydrogen methyl disulfide 1.823 0.007
CS2 Carbon disulfide 1.554 0.009
OCS Carbonyl sulfide 1.560 0.009
CH2CS Thioketene 1.554 0.010
C3H6S Thietane 1.847 0.015
CH3SH Methanethiol 1.818 0.016
CH3SCH3 Dimethyl sulfide 1.802 0.019
CH3SOCH3 Dimethyl sulfoxide 1.799 0.041