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=FULL/aug-cc-pVDZ 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 0 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 disulfide0.008
Most positive difference CH3SOCH3 Dimethyl sulfoxide0.033

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3SSH Hydrogen methyl disulfide 1.823 0.008
H2CS Thioformaldehyde 1.611 0.016
CH3SH Methanethiol 1.818 0.017
CH3CSNH2 Ethanethioamide 1.647 0.018
SCSe Carbon sulfide selenide 1.553 0.020
HNCS Isothiocyanic acid 1.567 0.020
CS2 Carbon disulfide 1.554 0.021
OCS Carbonyl sulfide 1.560 0.021
CH3SCH3 Dimethyl sulfide 1.802 0.022
CH2CS Thioketene 1.554 0.023
CH3CHS Thioacetaldehyde 1.610 0.024
CHSNH2 thioformamide 1.626 0.026
C3H6S3 1,3,5-Trithiane 1.801 0.027
C2H4S Thiirane 1.815 0.029
C2H6O2S Dimethyl sulfone 1.777 0.031
CH3SOCH3 Dimethyl sulfoxide 1.799 0.033