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18 10 26 16 45

B3LYPultrafine/6-31G(2df,p) 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 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 SCSe Carbon sulfide selenide-0.000
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.030

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
SCSe Carbon sulfide selenide 1.553 -0.000
H2CS Thioformaldehyde 1.611 -0.000
CS2 Carbon disulfide 1.554 0.002
CH3SSH Hydrogen methyl disulfide 1.823 0.004
HNCS Isothiocyanic acid 1.567 0.006
CH2CS Thioketene 1.554 0.006
OCS Carbonyl sulfide 1.560 0.007
CH3CSNH2 Ethanethioamide 1.647 0.008
CH3CHS Thioacetaldehyde 1.610 0.010
CH3SH Methanethiol 1.818 0.011
C2H4S Thiirane 1.815 0.015
CHSNH2 thioformamide 1.626 0.016
CH3SCH3 Dimethyl sulfide 1.802 0.017
C2H6O2S Dimethyl sulfone 1.777 0.021
CH3SOCH3 Dimethyl sulfoxide 1.799 0.030