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18 10 26 16 45

PBEPBE/6-31G* 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 6 histogram chart
histogram chart 4 histogram chart 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
-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-Propanethiol0.008
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.049

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 0.008
CH3SSH Hydrogen methyl disulfide 1.823 0.011
H2CS Thioformaldehyde 1.611 0.015
C3H6S Thietane 1.847 0.016
HCS+ Thioformyl cation 1.478 0.016
SCSe Carbon sulfide selenide 1.553 0.017
CH3SH Methanethiol 1.818 0.017
CS2 Carbon disulfide 1.554 0.017
HNCS Isothiocyanic acid 1.567 0.019
OCS Carbonyl sulfide 1.560 0.019
C2H4S Thiirane 1.815 0.020
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.021
CH2CS Thioketene 1.554 0.021
CH3CSNH2 Ethanethioamide 1.647 0.022
CH3SCH3 Dimethyl sulfide 1.802 0.023
C4H4S Thiophene 1.714 0.023
C5H6S Thiophene, 3-methyl- 1.714 0.023
CH3CHS Thioacetaldehyde 1.610 0.026
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.027
CH3SSCH3 Disulfide, dimethyl 1.810 0.027
CS carbon monosulfide 1.535 0.027
CHSNH2 thioformamide 1.626 0.028
C3H7SH 1-Propanethiol 1.820 0.028
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.029
C3H6S3 1,3,5-Trithiane 1.801 0.031
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.033
C4H6S Thiophene, 2,5-dihydro- 1.816 0.036
C2H6O2S Dimethyl sulfone 1.777 0.041
CH3SOCH3 Dimethyl sulfoxide 1.799 0.049