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18 10 26 16 45

MP3/TZVP for rCS

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


Differences greater than 0.020 are in the 0.020 bin. Differences less than -0.004 are in the -0.004 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference SCSe Carbon sulfide selenide-0.003
Most positive difference C3H6S3 1,3,5-Trithiane0.021

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
SCSe Carbon sulfide selenide 1.553 -0.003
CH3SSH Hydrogen methyl disulfide 1.823 -0.000
CS2 Carbon disulfide 1.554 0.000
CH3CSNH2 Ethanethioamide 1.647 0.002
H2CS Thioformaldehyde 1.611 0.003
CH2CS Thioketene 1.554 0.006
OCS Carbonyl sulfide 1.560 0.007
HNCS Isothiocyanic acid 1.567 0.008
CH3CHS Thioacetaldehyde 1.610 0.009
CH3SH Methanethiol 1.818 0.010
CHSNH2 thioformamide 1.626 0.012
CH3SCH3 Dimethyl sulfide 1.802 0.016
C2H4S Thiirane 1.815 0.016
C2H6O2S Dimethyl sulfone 1.777 0.017
C3H6S3 1,3,5-Trithiane 1.801 0.021