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18 10 26 16 45

mPW1PW91/6-311G** for rCS

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

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

  Species Name Difference (Å)
Most negative difference CH3CHSHCH3 2-Propanethiol-0.012
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.017

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CHSHCH3 2-Propanethiol 1.849 -0.012
CH3SSH Hydrogen methyl disulfide 1.823 -0.010
HCS+ Thioformyl cation 1.478 -0.005
H2CS Thioformaldehyde 1.611 -0.004
C3H6S Thietane 1.847 -0.002
SCSe Carbon sulfide selenide 1.553 -0.001
CS2 Carbon disulfide 1.554 -0.000
CH3SH Methanethiol 1.818 0.000
C2H4S Thiirane 1.815 0.001
CS carbon monosulfide 1.535 0.001
OCS Carbonyl sulfide 1.560 0.003
HNCS Isothiocyanic acid 1.567 0.004
CH2CS Thioketene 1.554 0.005
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.005
CH3SSCH3 Disulfide, dimethyl 1.810 0.005
C4H4S Thiophene 1.714 0.005
CH3SCH3 Dimethyl sulfide 1.802 0.006
CH3CHS Thioacetaldehyde 1.610 0.007
CH3CSNH2 Ethanethioamide 1.647 0.007
C5H6S Thiophene, 3-methyl- 1.714 0.007
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.008
C3H7SH 1-Propanethiol 1.820 0.010
C3H6S3 1,3,5-Trithiane 1.801 0.011
CH2SHCH2SH 1,2-Ethanedithiol 1.819 0.012
C2H6O2S Dimethyl sulfone 1.777 0.013
CHSNH2 thioformamide 1.626 0.013
CH3SCH2CH3 Ethane, (methylthio)- 1.804 0.015
C4H6S Thiophene, 2,5-dihydro- 1.816 0.016
CH3SOCH3 Dimethyl sulfoxide 1.799 0.017