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18 10 26 16 45

CISD/3-21G* for rCS

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 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 histogram chart
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H6O2S Dimethyl sulfone-0.007
Most positive difference C4H6S Thiophene, 2,5-dihydro-0.028

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H6O2S Dimethyl sulfone 1.777 -0.007
SCSe Carbon sulfide selenide 1.553 -0.002
CS2 Carbon disulfide 1.554 -0.001
HCS+ Thioformyl cation 1.478 0.001
H2CS Thioformaldehyde 1.611 0.003
CH3SSH Hydrogen methyl disulfide 1.823 0.003
CH3CHS Thioacetaldehyde 1.610 0.005
CH3CSNH2 Ethanethioamide 1.647 0.007
CH2CS Thioketene 1.554 0.009
CS carbon monosulfide 1.535 0.009
OCS Carbonyl sulfide 1.560 0.010
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.011
C2H4S Thiirane 1.815 0.015
CH3SH Methanethiol 1.818 0.015
C3H6S3 1,3,5-Trithiane 1.801 0.017
CHSNH2 thioformamide 1.626 0.018
CH3SCH3 Dimethyl sulfide 1.802 0.019
C4H6S Thiophene, 2,5-dihydro- 1.816 0.028