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18 10 26 16 45

LSDA/aug-cc-pVDZ for rCS

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


Differences greater than 0.018 are in the 0.018 bin. Differences less than -0.006 are in the -0.006 bin.

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

  Species Name Difference (Å)
Most negative difference CH3SH Methanethiol-0.004
Most positive difference CH3CHS Thioacetaldehyde0.017

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SH Methanethiol 1.818 -0.004
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.004
CH3SCH3 Dimethyl sulfide 1.802 -0.002
CH3SSCH3 Disulfide, dimethyl 1.810 0.000
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.002
C2H4S Thiirane 1.815 0.003
H2CS Thioformaldehyde 1.611 0.006
C3H6S3 1,3,5-Trithiane 1.801 0.006
C5H6S Thiophene, 3-methyl- 1.714 0.006
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.006
OCS Carbonyl sulfide 1.560 0.011
C2H6O2S Dimethyl sulfone 1.777 0.011
C4H6S Thiophene, 2,5-dihydro- 1.816 0.014
HCS+ Thioformyl cation 1.478 0.014
CS carbon monosulfide 1.535 0.015
CH3CHS Thioacetaldehyde 1.610 0.017