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

B2PLYP/daug-cc-pVTZ for rCS

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


Differences greater than 0.020 are in the 0.020 bin. Differences less than -0.004 are in the -0.004 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
-0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3SSH Hydrogen methyl disulfide-0.003
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 -0.003
H2CS Thioformaldehyde 1.611 0.003
CH3SH Methanethiol 1.818 0.006
CH3CSNH2 Ethanethioamide 1.647 0.007
SCSe Carbon sulfide selenide 1.553 0.007
CS2 Carbon disulfide 1.554 0.007
CH2CS Thioketene 1.554 0.008
OCS Carbonyl sulfide 1.560 0.008
CH3SCH3 Dimethyl sulfide 1.802 0.011
CH3CHS Thioacetaldehyde 1.610 0.012
C2H4S Thiirane 1.815 0.013
CH3SOCH3 Dimethyl sulfoxide 1.799 0.019