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18 10 26 16 45

PBEPBE/cc-pVDZ 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
-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-Propanethiol0.010
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.055

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 0.010
CH3SSH Hydrogen methyl disulfide 1.823 0.011
CH3SH Methanethiol 1.818 0.017
H2CS Thioformaldehyde 1.611 0.017
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.021
CH3SCH3 Dimethyl sulfide 1.802 0.022
HCS+ Thioformyl cation 1.478 0.022
HNCS Isothiocyanic acid 1.567 0.023
CS2 Carbon disulfide 1.554 0.023
OCS Carbonyl sulfide 1.560 0.023
SCSe Carbon sulfide selenide 1.553 0.023
CH3CSNH2 Ethanethioamide 1.647 0.023
C2H4S Thiirane 1.815 0.024
C4H4S Thiophene 1.714 0.025
CH2CS Thioketene 1.554 0.026
C5H6S Thiophene, 3-methyl- 1.714 0.027
CH3SSCH3 Disulfide, dimethyl 1.810 0.027
CH3CHS Thioacetaldehyde 1.610 0.028
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.029
CHSNH2 thioformamide 1.626 0.030
CS carbon monosulfide 1.535 0.030
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.032
C3H6S3 1,3,5-Trithiane 1.801 0.033
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.036
C4H6S Thiophene, 2,5-dihydro- 1.816 0.037
C2H6O2S Dimethyl sulfone 1.777 0.048
CH3SOCH3 Dimethyl sulfoxide 1.799 0.055