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18 10 26 16 45

B97D3/TZVP for rCS

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 16
histogram chart 14 histogram chart
histogram chart 12 histogram chart histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCS+ Thioformyl cation0.010
Most positive difference C4H8S Thiophene, tetrahydro-0.328

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCS+ Thioformyl cation 1.478 0.010
H2CS Thioformaldehyde 1.611 0.013
OCS Carbonyl sulfide 1.560 0.013
HNCS Isothiocyanic acid 1.567 0.014
CH3CHSHCH3 2-Propanethiol 1.849 0.014
SCSe Carbon sulfide selenide 1.553 0.014
CS2 Carbon disulfide 1.554 0.014
CH2CS Thioketene 1.554 0.016
CH3SSH Hydrogen methyl disulfide 1.823 0.017
CS carbon monosulfide 1.535 0.017
CH3CSNH2 Ethanethioamide 1.647 0.019
CH3CHS Thioacetaldehyde 1.610 0.023
C3H6S Thietane 1.847 0.024
CH3S thiomethoxy 1.791 0.024
C2H4S Thiirane 1.815 0.025
CH3SH Methanethiol 1.818 0.025
CHSNH2 thioformamide 1.626 0.025
C4H4S Thiophene 1.714 0.028
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.028
CH3SCH3 Dimethyl sulfide 1.802 0.029
C5H6S Thiophene, 3-methyl- 1.714 0.029
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.031
CH3SSCH3 Disulfide, dimethyl 1.810 0.033
C3H6S3 1,3,5-Trithiane 1.801 0.034
C3H7SH 1-Propanethiol 1.820 0.035
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.037
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.039
C4H6S Thiophene, 2,5-dihydro- 1.816 0.042
C2H6O2S Dimethyl sulfone 1.777 0.050
CH3SOCH3 Dimethyl sulfoxide 1.799 0.057
C4H8S Thiophene, tetrahydro- 1.835 0.328