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/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
histogram chart 2 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 CH3SSH Hydrogen methyl disulfide0.006
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.034

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 0.006
H2CS Thioformaldehyde 1.611 0.009
SCSe Carbon sulfide selenide 1.553 0.011
OCS Carbonyl sulfide 1.560 0.011
CS2 Carbon disulfide 1.554 0.011
HNCS Isothiocyanic acid 1.567 0.012
CH2CS Thioketene 1.554 0.013
CH3CSNH2 Ethanethioamide 1.647 0.013
CH3SH Methanethiol 1.818 0.015
CH3CHS Thioacetaldehyde 1.610 0.018
CH3SCH3 Dimethyl sulfide 1.802 0.020
CHSNH2 thioformamide 1.626 0.021
C2H4S Thiirane 1.815 0.023
C3H6S3 1,3,5-Trithiane 1.801 0.025
C2H6O2S Dimethyl sulfone 1.777 0.031
CH3SOCH3 Dimethyl sulfoxide 1.799 0.034