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18 10 26 16 45

B2PLYP=FULL/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
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 CH3SSH Hydrogen methyl disulfide0.001
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.025

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 0.001
H2CS Thioformaldehyde 1.611 0.007
CH3SH Methanethiol 1.818 0.008
SCSe Carbon sulfide selenide 1.553 0.009
CS2 Carbon disulfide 1.554 0.010
CH3CSNH2 Ethanethioamide 1.647 0.012
OCS Carbonyl sulfide 1.560 0.013
HNCS Isothiocyanic acid 1.567 0.013
C2H4S Thiirane 1.815 0.013
CH2CS Thioketene 1.554 0.014
CH3SCH3 Dimethyl sulfide 1.802 0.014
CH3CHS Thioacetaldehyde 1.610 0.017
CHSNH2 thioformamide 1.626 0.020
C3H6S3 1,3,5-Trithiane 1.801 0.020
C2H6O2S Dimethyl sulfone 1.777 0.021
CH3SOCH3 Dimethyl sulfoxide 1.799 0.025