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Compare Bonds

18 10 26 16 45

MP4/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
-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 CH3SSH Hydrogen methyl disulfide0.006
Most positive difference C2H6O2S Dimethyl sulfone0.033

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 0.006
CH3CSNH2 Ethanethioamide 1.647 0.012
CH3SH Methanethiol 1.818 0.016
HNCS Isothiocyanic acid 1.567 0.018
OCS Carbonyl sulfide 1.560 0.019
H2CS Thioformaldehyde 1.611 0.020
CH2CS Thioketene 1.554 0.022
CHSNH2 thioformamide 1.626 0.023
CS2 Carbon disulfide 1.554 0.026
C3H6S3 1,3,5-Trithiane 1.801 0.027
C2H4S Thiirane 1.815 0.027
SCSe Carbon sulfide selenide 1.553 0.029
C2H6O2S Dimethyl sulfone 1.777 0.033