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18 10 26 16 45

PBEPBE/6-311G* for rCS

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CHSHCH3 2-Propanethiol0.005
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 0.005
CH3SSH Hydrogen methyl disulfide 1.823 0.006
H2CS Thioformaldehyde 1.611 0.011
HCS+ Thioformyl cation 1.478 0.012
CS2 Carbon disulfide 1.554 0.015
SCSe Carbon sulfide selenide 1.553 0.015
CH3SH Methanethiol 1.818 0.015
OCS Carbonyl sulfide 1.560 0.015
C3H6S Thietane 1.847 0.016
HNCS Isothiocyanic acid 1.567 0.016
CH2CS Thioketene 1.554 0.018
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.019
C2H4S Thiirane 1.815 0.019
CH3SCH3 Dimethyl sulfide 1.802 0.020
CS carbon monosulfide 1.535 0.020
C4H4S Thiophene 1.714 0.021
CH3CSNH2 Ethanethioamide 1.647 0.021
C5H6S Thiophene, 3-methyl- 1.714 0.021
CH3SSCH3 Disulfide, dimethyl 1.810 0.022
CH3CHS Thioacetaldehyde 1.610 0.023
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.025
C3H7SH 1-Propanethiol 1.820 0.027
CHSNH2 thioformamide 1.626 0.027
C3H6S3 1,3,5-Trithiane 1.801 0.028
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.028
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.032
C4H6S Thiophene, 2,5-dihydro- 1.816 0.035
C2H6O2S Dimethyl sulfone 1.777 0.039
CH3SOCH3 Dimethyl sulfoxide 1.799 0.046