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

MP4=FULL/3-21G for rCS

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


Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 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
-0.020 0.000 0.020 0.040 0.060 0.080 0.100 0.120 0.140 0.160 0.180 0.200 0.220
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference H2CS Thioformaldehyde0.077
Most positive difference C2H4S Thiirane0.156

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CS Thioformaldehyde 1.611 0.077
OCS Carbonyl sulfide 1.560 0.078
CS2 Carbon disulfide 1.554 0.080
CH2CS Thioketene 1.554 0.084
SCSe Carbon sulfide selenide 1.553 0.085
CHSNH2 thioformamide 1.626 0.088
HNCS Isothiocyanic acid 1.567 0.090
CH3SSH Hydrogen methyl disulfide 1.823 0.099
CH3SH Methanethiol 1.818 0.108
C2H6O2S Dimethyl sulfone 1.777 0.132
C2H4S Thiirane 1.815 0.156