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18 10 26 16 45

PBEPBE/3-21G* 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
histogram chart 0 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 CS2 Carbon disulfide0.013
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.055

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CS2 Carbon disulfide 1.554 0.013
H2CS Thioformaldehyde 1.611 0.014
OCS Carbonyl sulfide 1.560 0.014
HCS+ Thioformyl cation 1.478 0.015
SCSe Carbon sulfide selenide 1.553 0.015
CH2CS Thioketene 1.554 0.017
CH3SSH Hydrogen methyl disulfide 1.823 0.018
CH3CSNH2 Ethanethioamide 1.647 0.020
HNCS Isothiocyanic acid 1.567 0.022
CH3SH Methanethiol 1.818 0.023
CH3CHS Thioacetaldehyde 1.610 0.024
CH3SCH3 Dimethyl sulfide 1.802 0.028
CHSNH2 thioformamide 1.626 0.028
C2H6O2S Dimethyl sulfone 1.777 0.031
C2H4S Thiirane 1.815 0.031
C3H6S3 1,3,5-Trithiane 1.801 0.036
CH3SOCH3 Dimethyl sulfoxide 1.799 0.055