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18 10 26 16 45

wB97X-D/3-21G* for rCS

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


Differences greater than 0.400 are in the 0.400 bin. Differences less than -0.200 are in the -0.200 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.200 -0.150 -0.100 -0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)--0.170
Most positive difference C4H8S Thiophene, tetrahydro-0.338

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.170
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.169
HCS+ Thioformyl cation 1.478 -0.008
CH3CHSHCH3 2-Propanethiol 1.849 -0.007
H2CS Thioformaldehyde 1.611 -0.002
CS2 Carbon disulfide 1.554 -0.002
SCSe Carbon sulfide selenide 1.553 -0.001
CH3SSH Hydrogen methyl disulfide 1.823 0.001
C2H6O2S Dimethyl sulfone 1.777 0.003
OCS Carbonyl sulfide 1.560 0.004
CH2CS Thioketene 1.554 0.004
CS carbon monosulfide 1.535 0.005
CH3CHS Thioacetaldehyde 1.610 0.006
CH3CSNH2 Ethanethioamide 1.647 0.008
CH3SH Methanethiol 1.818 0.009
C5H6S Thiophene, 3-methyl- 1.714 0.009
C3H6S Thietane 1.847 0.010
C2H4S Thiirane 1.815 0.011
CH3SSCH3 Disulfide, dimethyl 1.810 0.014
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.014
C4H4S Thiophene 1.714 0.015
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.015
CH3SCH3 Dimethyl sulfide 1.802 0.015
CH3S thiomethoxy 1.791 0.016
C3H7SH 1-Propanethiol 1.820 0.016
CHSNH2 thioformamide 1.626 0.017
C3H6S3 1,3,5-Trithiane 1.801 0.019
CH3SOCH3 Dimethyl sulfoxide 1.799 0.021
C4H6S Thiophene, 2,5-dihydro- 1.816 0.025
C4H8S Thiophene, tetrahydro- 1.835 0.338