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18 10 26 16 45

MP2/6-31G(2df,p) 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 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 CH3SSH Hydrogen methyl disulfide-0.012
Most positive difference HCS+ Thioformyl cation0.013

Bond lengths
Click on entry for experimental details.

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