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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

QCISD/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 0.7855   0.0000 0.7855 0.0000
S2 0.0000 1.5555 -0.1813   1.5552 -0.1813 -0.0279
S3 0.0000 -1.5555 -0.1813   -1.5552 -0.1813 0.0279
H4 0.8896 -0.0556 1.4346   -0.0396 1.4346 0.8904
H5 -0.8896 0.0556 1.4346   0.0396 1.4346 -0.8904
H6 1.1159 1.2730 -0.8907   1.2929 -0.8907 1.0929
H7 -1.1159 -1.2730 -0.8907   -1.2929 -0.8907 -1.0929
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8314 1.8314 1.1026 1.1026 2.3823 2.3823
S2 1.8314 3.1110 2.4491 2.3774 1.3521 3.1223
S3 1.8314 3.1110 2.3774 2.4491 3.1223 1.3521
H4 1.1026 2.4491 2.3774 1.7826 2.6877 3.3032
H5 1.1026 2.3774 2.4491 1.7826 3.3032 2.6877
H6 2.3823 1.3521 3.1223 2.6877 3.3032 3.3857
H7 2.3823 3.1223 1.3521 3.3032 2.6877 3.3857
Maximum atom distance is 3.3857Å 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 116.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.712 C1 S3 H7 95.712
S2 C1 H4 110.708 S2 C1 H5 105.541
S3 C1 H4 105.541 S3 C1 H5 110.708
H4 C1 H5 107.867

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