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18 10 26 16 45

B3LYPultrafine/TZVP 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 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 H2CS Thioformaldehyde0.006
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.044

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 0.006
SCSe Carbon sulfide selenide 1.553 0.007
CS2 Carbon disulfide 1.554 0.008
OCS Carbonyl sulfide 1.560 0.011
CH2CS Thioketene 1.554 0.012
HNCS Isothiocyanic acid 1.567 0.013
CH3SSH Hydrogen methyl disulfide 1.823 0.013
CH3CSNH2 Ethanethioamide 1.647 0.017
CH3CHS Thioacetaldehyde 1.610 0.017
CH3SH Methanethiol 1.818 0.022
CHSNH2 thioformamide 1.626 0.023
CH3SCH3 Dimethyl sulfide 1.802 0.027
C2H4S Thiirane 1.815 0.028
C3H6S3 1,3,5-Trithiane 1.801 0.032
C2H6O2S Dimethyl sulfone 1.777 0.040
CH3SOCH3 Dimethyl sulfoxide 1.799 0.044