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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/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7789   0.7788 0.0146 0.0000
S2 0.0000 1.5889 -0.1819   -0.1819 -0.0034 1.5889
S3 0.0000 -1.5889 -0.1819   -0.1819 -0.0034 -1.5889
H4 0.8879 -0.0598 1.4226   1.4057 0.9144 -0.0598
H5 -0.8879 0.0598 1.4226   1.4390 -0.8611 0.0598
H6 1.1641 1.3639 -0.8489   -0.8705 1.1480 1.3639
H7 -1.1641 -1.3639 -0.8489   -0.8270 -1.1798 -1.3639
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8568 1.8568 1.0983 1.0983 2.4218 2.4218
S2 1.8568 3.1777 2.4659 2.3877 1.3604 3.2433
S3 1.8568 3.1777 2.3877 2.4659 3.2433 1.3604
H4 1.0983 2.4659 2.3877 1.7798 2.6950 3.3273
H5 1.0983 2.3877 2.4659 1.7798 3.3273 2.6950
H6 2.4218 1.3604 3.2433 2.6950 3.3273 3.5863
H7 2.4218 3.2433 1.3604 3.3273 2.6950 3.5863
Maximum atom distance is 3.5863Å 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 117.676
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.443 C1 S3 H7 96.443
S2 C1 H4 110.478 S2 C1 H5 104.874
S3 C1 H4 104.874 S3 C1 H5 110.478
H4 C1 H5 108.241

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