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Geometry for CH2SHCH2SH (1,2-Ethanedithiol) 1Ag C2H

1910171554
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 INChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7646 0.0000   0.4920 -0.5852 0.0000
C2 0.0000 -0.7646 0.0000   -0.4920 0.5852 0.0000
S3 1.8223 -1.3496 0.0000   -2.2633 -0.1396 0.0000
S4 -1.8223 1.3496 0.0000   2.2633 0.1396 0.0000
H5 1.5525 -2.7025 0.0000   -2.9274 1.0695 0.0000
H6 -1.5525 2.7025 0.0000   2.9274 -1.0695 0.0000
H7 -0.4882 -1.1581 0.8952   -0.3716 1.2006 0.8952
H8 -0.4882 -1.1581 -0.8952   -0.3716 1.2006 -0.8952
H9 0.4882 1.1581 0.8952   0.3716 -1.2006 0.8952
H10 0.4882 1.1581 -0.8952   0.3716 -1.2006 -0.8952
Atom - Atom Distances (Å)
  C1 C2 S3 S4 H5 H6 H7 H8 H9 H10
C1 1.5292 2.7911 1.9139 3.7988 2.4831 2.1764 2.1764 1.0930 1.0930
C2 1.5292 1.9139 2.7911 2.4831 3.7988 1.0930 1.0930 2.1764 2.1764
S3 2.7911 1.9139 4.5352 1.3795 5.2734 2.4852 2.4852 2.9782 2.9782
S4 1.9139 2.7911 4.5352 5.2734 1.3795 2.9782 2.9782 2.4852 2.4852
H5 3.7988 2.4831 1.3795 5.2734 6.2333 2.7113 2.7113 4.1035 4.1035
H6 2.4831 3.7988 5.2734 1.3795 6.2333 4.1035 4.1035 2.7113 2.7113
H7 2.1764 1.0930 2.4852 2.9782 2.7113 4.1035 1.7905 2.5137 3.0861
H8 2.1764 1.0930 2.4852 2.9782 2.7113 4.1035 1.7905 3.0861 2.5137
H9 1.0930 2.1764 2.9782 2.4852 4.1035 2.7113 2.5137 3.0861 1.7905
H10 1.0930 2.1764 2.9782 2.4852 4.1035 2.7113 3.0861 2.5137 1.7905
Maximum atom distance is 6.2333Å between atoms H5 and H6.
picture of 1,2-Ethanedithiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S3 107.799 C2 C1 S4 107.799
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.103 C1 C2 H8 111.103
C1 S4 H6 96.522 C2 C1 H9 111.103
C2 C1 H10 111.103 C2 S3 H5 96.522
S3 C2 H7 108.375 S3 C2 H8 108.375
S4 C1 H9 108.375 S4 C1 H10 108.375
H7 C2 H8 109.980 H9 C1 H10 109.980

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.