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18 10 26 16 45

B3LYPultrafine/6-31G** 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
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 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 Thioformaldehyde0.007
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.038

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 0.007
SCSe Carbon sulfide selenide 1.553 0.008
CS2 Carbon disulfide 1.554 0.009
CH3SSH Hydrogen methyl disulfide 1.823 0.011
OCS Carbonyl sulfide 1.560 0.015
HNCS Isothiocyanic acid 1.567 0.015
CH2CS Thioketene 1.554 0.015
CH3CSNH2 Ethanethioamide 1.647 0.017
CH3CHS Thioacetaldehyde 1.610 0.017
CH3SH Methanethiol 1.818 0.018
C2H4S Thiirane 1.815 0.022
CHSNH2 thioformamide 1.626 0.023
CH3SCH3 Dimethyl sulfide 1.802 0.023
C3H6S3 1,3,5-Trithiane 1.801 0.030
C2H6O2S Dimethyl sulfone 1.777 0.032
CH3SOCH3 Dimethyl sulfoxide 1.799 0.038