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18 10 26 16 45

LSDA/6-311G* for rCS

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


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3S thiomethoxy-0.020
Most positive difference C4H6S Thiophene, 2,5-dihydro-0.009

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3S thiomethoxy 1.791 -0.020
CH3SH Methanethiol 1.818 -0.013
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.010
CH3SSCH3 Disulfide, dimethyl 1.810 -0.009
C2H4S Thiirane 1.815 -0.004
C5H10S 2H-Thiopyran, tetrahydro- 1.811 -0.004
H2CS Thioformaldehyde 1.611 -0.003
CH2SHCH2SH 1,2-Ethanedithiol 1.819 -0.002
C5H6S Thiophene, 3-methyl- 1.714 -0.002
OCS Carbonyl sulfide 1.560 0.000
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.001
C3H6S3 1,3,5-Trithiane 1.801 0.001
HCS+ Thioformyl cation 1.478 0.002
C2H6O2S Dimethyl sulfone 1.777 0.003
CS carbon monosulfide 1.535 0.005
CH3CHS Thioacetaldehyde 1.610 0.008
C4H6S Thiophene, 2,5-dihydro- 1.816 0.009