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Geometry for HSCH2SH (Methanedithiol) 1A C2

1910171554
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 INChIKey=INBDPOJZYZJUDA-UHFFFAOYSA-N

BLYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7786   0.7785 0.0153 0.0000
S2 0.0000 1.5907 -0.1818   -0.1818 -0.0036 1.5907
S3 0.0000 -1.5907 -0.1818   -0.1818 -0.0036 -1.5907
H4 0.8858 -0.0565 1.4173   1.3997 0.9135 -0.0565
H5 -0.8858 0.0565 1.4173   1.4344 -0.8579 0.0565
H6 1.1679 1.3653 -0.8438   -0.8666 1.1512 1.3653
H7 -1.1679 -1.3653 -0.8438   -0.8208 -1.1843 -1.3653
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8581 1.8581 1.0935 1.0935 2.4209 2.4209
S2 1.8581 3.1813 2.4607 2.3865 1.3613 3.2466
S3 1.8581 3.1813 2.3865 2.4607 3.2466 1.3613
H4 1.0935 2.4607 2.3865 1.7753 2.6859 3.3232
H5 1.0935 2.3865 2.4607 1.7753 3.3232 2.6859
H6 2.4209 1.3613 3.2466 2.6859 3.3232 3.5934
H7 2.4209 3.2466 1.3613 3.3232 2.6859 3.5934
Maximum atom distance is 3.5934Å between atoms H6 and H7.
picture of Methanedithiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 S3 117.752
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.296 C1 S3 H7 96.296
S2 C1 H4 110.252 S2 C1 H5 104.930
S3 C1 H4 104.930 S3 C1 H5 110.252
H4 C1 H5 108.527

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