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18 10 26 16 45

QCISD/3-21G* 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 4
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
-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 SCSe Carbon sulfide selenide0.008
Most positive difference C4H6S Thiophene, 2,5-dihydro-0.041

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
SCSe Carbon sulfide selenide 1.553 0.008
CS2 Carbon disulfide 1.554 0.009
C2H6O2S Dimethyl sulfone 1.777 0.010
HCS+ Thioformyl cation 1.478 0.012
H2CS Thioformaldehyde 1.611 0.013
CH3SSH Hydrogen methyl disulfide 1.823 0.014
CH3CSNH2 Ethanethioamide 1.647 0.016
OCS Carbonyl sulfide 1.560 0.017
CH3CHS Thioacetaldehyde 1.610 0.018
CH2CS Thioketene 1.554 0.019
CH3SH Methanethiol 1.818 0.022
CS carbon monosulfide 1.535 0.022
C5H10S 2H-Thiopyran, tetrahydro- 1.811 0.024
CHSNH2 thioformamide 1.626 0.026
C2H4S Thiirane 1.815 0.027
CH3SCH3 Dimethyl sulfide 1.802 0.027
CH3SSCH3 Disulfide, dimethyl 1.810 0.028
C3H6S3 1,3,5-Trithiane 1.801 0.030
HNCS Isothiocyanic acid 1.567 0.037
C4H6S Thiophene, 2,5-dihydro- 1.816 0.041