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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

B3LYP/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7782   0.0000 0.7782 0.0000
S2 0.0000 1.5664 -0.1793   1.5661 -0.1793 -0.0288
S3 0.0000 -1.5664 -0.1793   -1.5661 -0.1793 0.0288
H4 0.8877 -0.0589 1.4240   -0.0426 1.4240 0.8887
H5 -0.8877 0.0589 1.4240   0.0426 1.4240 -0.8887
H6 1.1291 1.3084 -0.8894   1.3290 -0.8894 1.1049
H7 -1.1291 -1.3084 -0.8894   -1.3290 -0.8894 -1.1049
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8359 1.8359 1.0994 1.0994 2.4016 2.4016
S2 1.8359 3.1328 2.4496 2.3730 1.3585 3.1692
S3 1.8359 3.1328 2.3730 2.4496 3.1692 1.3585
H4 1.0994 2.4496 2.3730 1.7794 2.6981 3.3137
H5 1.0994 2.3730 2.4496 1.7794 3.3137 2.6981
H6 2.4016 1.3585 3.1692 2.6981 3.3137 3.4566
H7 2.4016 3.1692 1.3585 3.3137 2.6981 3.4566
Maximum atom distance is 3.4566Å 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 117.125
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.350 C1 S3 H7 96.350
S2 C1 H4 110.616 S2 C1 H5 105.109
S3 C1 H4 105.109 S3 C1 H5 110.616
H4 C1 H5 108.052

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