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: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for C-S

17 01 10 14 40

PBEPBEultrafine/3-21G

Histogram of Bond lengths (in Å) vs number of species


Values greater than 2.05 are in the 2.05 bin. Values less than 1.60 are in the 1.60 bin.

histogram chart 20 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 15 line line line line line line line line line line line line line line line line line line line histogram chart line line line line line line line line line line
histogram chart 10 line line line line line line line line line line line line line line line line line line line histogram chart line line line line line line line line line line
histogram chart 5 line histogram chart line line line line line line line line line line line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line
1.60 1.65 1.70 1.75 1.80 1.85 1.90 1.95 2.00 2.05
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.816 0.113

  Species Name Bond Length (Å)
Lowest value CS2 Carbon disulfide 1.603
Highest value CH3SOCH3 Dimethyl sulfoxide 1.957

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
H2CS- thioformaldehyde anion 1.793 1 2
H2CS Thioformaldehyde 1.667 1 2
H2CS+ thioformaldehyde cation 1.650 1 2
H2CSH+ Thioformaldehyde, protonated 1.684 1 2
CH3SH Methanethiol 1.909 1 2
CH3SH+ Methanethiol cation 1.874 1 2
CH3SH2+ protonated methylsulfide 1.940 1 2
CS2 Carbon disulfide 1.603 1 2
    1.603 1 3
OCS Carbonyl sulfide 1.616 1 3
SCSe Carbon sulfide selenide 1.604 1 2
SCTe Carbon sulfide Telluride 1.607 1 2
HSCN thiocyanic acid 1.751 1 2
HNCS Isothiocyanic acid 1.632 2 3
CH2CS Thioketene 1.616 2 3
CHSNH2 thioformamide 1.700 1 2
NHCHSH Methanimidothioic acid 1.851 2 3
C2H4S Thiirane 1.940 1 2
    1.940 1 3
CH2CHSH Ethenethiol 1.835 2 3
CH3SSH Hydrogen methyl disulfide 1.904 1 2
HSCH2SH Methanedithiol 1.897 1 2
    1.897 1 3
CH3CHS Thioacetaldehyde 1.678 1 3
CH3CH2SH ethanethiol 1.916 2 3
CH3SCH3 Dimethyl sulfide 1.899 1 2
    1.899 1 3
CH3SCH3+ dimethyl sulfide cation 1.883 1 2
    1.883 1 3
CS3-- Carbonotrithioate 1.807 1 2
    1.807 1 3
    1.807 1 4
CH3CSNH2 Ethanethioamide 1.714 1 2
CH3SOCH3 Dimethyl sulfoxide 1.957 1 3
    1.957 1 4
C3H3NS Thiazole 1.857 1 2
    1.801 1 3
CH3SO2NH2 methanesulfonamide 1.889 1 2
C2H6O2S Dimethyl sulfone 1.918 1 4
    1.918 1 5
CH2CHSCHCH2 Divinyl sulfide 1.838 1 2
    1.839 1 3
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.929 1 2
C4H9SH 1-Butanethiol 1.919 1 2
C2H4N2S2 Ethanedithioamide 1.726 1 3
    1.726 2 4
C3H6S3 1,3,5-Trithiane 1.895 1 4
    1.895 1 6
    1.895 2 4
    1.895 2 5
    1.895 3 5
    1.895 3 6