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

CCD/aug-cc-pVTZ

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


Values greater than 1.90 are in the 1.90 bin. Values less than 1.45 are in the 1.45 bin.

histogram chart 12 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 10 line line line 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
histogram chart 8 line line line 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
histogram chart 6 line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
histogram chart 4 line line line line line line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line histogram chart line line line line line line line
histogram chart 2 line line line line line 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
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 histogram chart line line line line
1.45 1.50 1.55 1.60 1.65 1.70 1.75 1.80 1.85 1.90
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.680 0.108

  Species Name Bond Length (Å)
Lowest value CS+ carbon monosulfide cation 1.461
Highest value CH3CH2SH ethanethiol 1.826

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CS- carbon monosulfide anion 1.625 1 2
CS+ carbon monosulfide cation 1.461 1 2
HCS- Thioformyl anion 1.677 1 3
HCS+ Thioformyl cation 1.476 1 3
H2CS- thioformaldehyde anion 1.712 1 2
H2CS Thioformaldehyde 1.608 1 2
H2CS+ thioformaldehyde cation 1.580 1 2
H2CSH+ Thioformaldehyde, protonated 1.615 1 2
CH3SH Methanethiol 1.820 1 2
CH3SH+ Methanethiol cation 1.796 1 2
CH3SH2+ protonated methylsulfide 1.826 1 2
CS2- Carbon disulfide anion 1.634 1 2
    1.634 1 3
CS2 Carbon disulfide 1.554 1 2
    1.554 1 3
CS2+ Carbon disulfide cation 1.547 1 2
    1.547 1 3
OCS Carbonyl sulfide 1.569 1 3
OCS+ Carbonyl sulfide cation 1.669 1 3
SCSe Carbon sulfide selenide 1.550 1 2
HSCN thiocyanic acid 1.706 1 2
HNCS Isothiocyanic acid 1.574 2 3
CH2CS Thioketene 1.559 2 3
CHSNH2 thioformamide 1.635 1 2
NHCHSH Methanimidothioic acid 1.763 2 3
C2H4S Thiirane 1.819 1 2
    1.819 1 3
CH2CHSH Ethenethiol 1.764 2 3
CH3SSH Hydrogen methyl disulfide 1.814 1 2
HSCH2SH Methanedithiol 1.816 1 2
    1.816 1 3
CH3CHS Thioacetaldehyde 1.613 1 3
CH3CH2SH ethanethiol 1.826 2 3
CH3SCH3 Dimethyl sulfide 1.809 1 2
    1.809 1 3
CS3-- Carbonotrithioate 1.736 1 2
    1.736 1 3
    1.736 1 4
Cl2CS Thiophosgene 1.599 1 2
CH3CSNH2 Ethanethioamide 1.646 1 2
CH3CSCH3 Thioacetone 1.621 1 2
C2H6O2S Dimethyl sulfone 1.777 1 4
    1.777 1 5