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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

MP2/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7843   0.0000 0.7843 0.0000
S2 0.0000 1.5348 -0.1794   1.5346 -0.1794 -0.0268
S3 0.0000 -1.5348 -0.1794   -1.5346 -0.1794 0.0268
H4 0.8805 -0.0540 1.4238   -0.0386 1.4238 0.8813
H5 -0.8805 0.0540 1.4238   0.0386 1.4238 -0.8813
H6 1.0835 1.2409 -0.9057   1.2596 -0.9057 1.0617
H7 -1.0835 -1.2409 -0.9057   -1.2596 -0.9057 -1.0617
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8123 1.8123 1.0895 1.0895 2.3601 2.3601
S2 1.8123 3.0696 2.4228 2.3534 1.3371 3.0669
S3 1.8123 3.0696 2.3534 2.4228 3.0669 1.3371
H4 1.0895 2.4228 2.3534 1.7643 2.6729 3.2699
H5 1.0895 2.3534 2.4228 1.7643 3.2699 2.6729
H6 2.3601 1.3371 3.0669 2.6729 3.2699 3.2948
H7 2.3601 3.0669 1.3371 3.2699 2.6729 3.2948
Maximum atom distance is 3.2948Å 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 115.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.894 C1 S3 H7 95.894
S2 C1 H4 110.737 S2 C1 H5 105.674
S3 C1 H4 105.674 S3 C1 H5 110.737
H4 C1 H5 108.121

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