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18 10 26 16 45

B2PLYP/cc-pVTZ for rCS

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


Differences greater than 0.300 are in the 0.300 bin. Differences less than -0.300 are in the -0.300 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
-0.300 -0.250 -0.200 -0.150 -0.100 -0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SCH2CH3 Ethane, (methylthio)--0.278
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.278
CH3SCH2CH3 Ethane, (methylthio)- 1.804 -0.275
CH3CHSHCH3 2-Propanethiol 1.849 -0.006
CH3SSH Hydrogen methyl disulfide 1.823 -0.003
H2CS Thioformaldehyde 1.611 0.001
C3H6S Thietane 1.847 0.001
CS carbon monosulfide 1.535 0.004
C2H4S Thiirane 1.815 0.006
CH3SH Methanethiol 1.818 0.006
CH3CSNH2 Ethanethioamide 1.647 0.006
SCSe Carbon sulfide selenide 1.553 0.006
CS2 Carbon disulfide 1.554 0.007
HNCS Isothiocyanic acid 1.567 0.008
OCS Carbonyl sulfide 1.560 0.008
CH2CS Thioketene 1.554 0.008
CH3SCH3 Dimethyl sulfide 1.802 0.009
CH3SSCH3 Disulfide, dimethyl 1.810 0.011
HCS+ Thioformyl cation 1.478 0.011
CH3CHS Thioacetaldehyde 1.610 0.011
C4H4S Thiophene 1.714 0.012
CH3S thiomethoxy 1.791 0.013
C5H6S Thiophene, 3-methyl- 1.714 0.013
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.014
C2H6O2S Dimethyl sulfone 1.777 0.014
CHSNH2 thioformamide 1.626 0.015
C3H7SH 1-Propanethiol 1.820 0.016
C3H6S3 1,3,5-Trithiane 1.801 0.016
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.018
C4H6S Thiophene, 2,5-dihydro- 1.816 0.020
CH3SOCH3 Dimethyl sulfoxide 1.799 0.020