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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

PBE1PBE/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 0.7711   0.7710 0.0142 0.0000
S2 0.0000 1.5482 -0.1789   -0.1788 -0.0033 1.5482
S3 0.0000 -1.5482 -0.1789   -0.1788 -0.0033 -1.5482
H4 0.8789 -0.0567 1.4172   1.4008 0.9048 -0.0567
H5 -0.8789 0.0567 1.4172   1.4331 -0.8527 0.0567
H6 1.1276 1.3008 -0.8689   -0.8895 1.1115 1.3008
H7 -1.1276 -1.3008 -0.8689   -0.8480 -1.1434 -1.3008
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8164 1.8164 1.0923 1.0923 2.3776 2.3776
S2 1.8164 3.0965 2.4281 2.3547 1.3450 3.1408
S3 1.8164 3.0965 2.3547 2.4281 3.1408 1.3450
H4 1.0923 2.4281 2.3547 1.7614 2.6703 3.2863
H5 1.0923 2.3547 2.4281 1.7614 3.2863 2.6703
H6 2.3776 1.3450 3.1408 2.6703 3.2863 3.4430
H7 2.3776 3.1408 1.3450 3.2863 2.6703 3.4430
Maximum atom distance is 3.4430Å 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 116.936
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.401 C1 S3 H7 96.401
S2 C1 H4 110.706 S2 C1 H5 105.374
S3 C1 H4 105.374 S3 C1 H5 110.706
H4 C1 H5 107.470

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