return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

CID/cc-pVDZ for rCS

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


Differences greater than 0.018 are in the 0.018 bin. Differences less than -0.006 are in the -0.006 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 histogram chart histogram chart
-0.006 -0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.004
Most positive difference OCS Carbonyl sulfide0.018

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.004
C2H6O2S Dimethyl sulfone 1.777 0.002
H2CS Thioformaldehyde 1.611 0.003
CH3CSNH2 Ethanethioamide 1.647 0.004
SCSe Carbon sulfide selenide 1.553 0.004
C2H4S Thiirane 1.815 0.006
CH3CHS Thioacetaldehyde 1.610 0.007
CS2 Carbon disulfide 1.554 0.007
CS carbon monosulfide 1.535 0.008
CH3SSCH3 Disulfide, dimethyl 1.810 0.008
CH3SCH3 Dimethyl sulfide 1.802 0.011
CH2CS Thioketene 1.554 0.013
CHSNH2 thioformamide 1.626 0.015
HNCS Isothiocyanic acid 1.567 0.016
OCS Carbonyl sulfide 1.560 0.018