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18 10 26 16 45

QCISD/aug-cc-pVTZ for rCS

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


Differences greater than 0.016 are in the 0.016 bin. Differences less than -0.008 are in the -0.008 bin.

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

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.007
Most positive difference CHSNH2 thioformamide0.016

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.007
C3H6S Thietane 1.847 -0.001
CH3SH Methanethiol 1.818 0.001
SCSe Carbon sulfide selenide 1.553 0.003
H2CS Thioformaldehyde 1.611 0.003
C2H4S Thiirane 1.815 0.003
CS carbon monosulfide 1.535 0.004
C2H6O2S Dimethyl sulfone 1.777 0.004
CS2 Carbon disulfide 1.554 0.006
CH3CSNH2 Ethanethioamide 1.647 0.007
CH3SCH3 Dimethyl sulfide 1.802 0.009
CH3CHS Thioacetaldehyde 1.610 0.012
HNCS Isothiocyanic acid 1.567 0.012
CH2CS Thioketene 1.554 0.012
OCS Carbonyl sulfide 1.560 0.012
CHSNH2 thioformamide 1.626 0.016