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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

CCSD(T)=FULL/daug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7849   0.7848 0.0142 0.0000
S2 0.0000 1.5359 -0.1801   -0.1800 -0.0033 1.5359
S3 0.0000 -1.5359 -0.1801   -0.1800 -0.0033 -1.5359
H4 0.8783 -0.0505 1.4194   1.4032 0.9039 -0.0505
H5 -0.8783 0.0505 1.4194   1.4351 -0.8525 0.0505
H6 1.0963 1.2449 -0.8931   -0.9128 1.0799 1.2449
H7 -1.0963 -1.2449 -0.8931   -0.8731 -1.1123 -1.2449
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8139 1.8139 1.0847 1.0847 2.3596 2.3596
S2 1.8139 3.0719 2.4180 2.3530 1.3398 3.0730
S3 1.8139 3.0719 2.3530 2.4180 3.0730 1.3398
H4 1.0847 2.4180 2.3530 1.7596 2.6596 3.2670
H5 1.0847 2.3530 2.4180 1.7596 3.2670 2.6596
H6 2.3596 1.3398 3.0730 2.6596 3.2670 3.3177
H7 2.3596 3.0730 1.3398 3.2670 2.6596 3.3177
Maximum atom distance is 3.3177Å 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 115.719
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.694 C1 S3 H7 95.694
S2 C1 H4 110.522 S2 C1 H5 105.770
S3 C1 H4 105.770 S3 C1 H5 110.522
H4 C1 H5 108.405

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