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18 10 26 16 45

PBEPBE/Def2TZVPP 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-0.331

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
CH3CHSHCH3 2-Propanethiol 1.849 -0.007
CH3SSH Hydrogen methyl disulfide 1.823 -0.003
C3H6S Thietane 1.847 0.002
H2CS Thioformaldehyde 1.611 0.003
C2H4S Thiirane 1.815 0.003
CH3SH Methanethiol 1.818 0.005
CS carbon monosulfide 1.535 0.006
HNCS Isothiocyanic acid 1.567 0.006
SCSe Carbon sulfide selenide 1.553 0.007
OCS Carbonyl sulfide 1.560 0.007
CS2 Carbon disulfide 1.554 0.008
C5H6S Thiophene, 3-methyl- 1.714 0.009
CH3S thiomethoxy 1.791 0.009
HCS+ Thioformyl cation 1.478 0.009
CH3CSNH2 Ethanethioamide 1.647 0.009
CH2CS Thioketene 1.554 0.009
CH3SCH3 Dimethyl sulfide 1.802 0.009
CH3CHS Thioacetaldehyde 1.610 0.011
C4H4S Thiophene 1.714 0.012
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.012
CH3SSCH3 Disulfide, dimethyl 1.810 0.012
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.014
C3H7SH 1-Propanethiol 1.820 0.015
C3H6S3 1,3,5-Trithiane 1.801 0.015
CHSNH2 thioformamide 1.626 0.016
C2H6O2S Dimethyl sulfone 1.777 0.019
C4H6S Thiophene, 2,5-dihydro- 1.816 0.021
CH3SOCH3 Dimethyl sulfoxide 1.799 0.027
C4H8S Thiophene, tetrahydro- 1.835 0.331