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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

B2PLYP=FULL/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7714   0.0000 0.7714 0.0000
S2 0.0000 1.5552 -0.1797   1.5549 -0.1797 -0.0296
S3 0.0000 -1.5552 -0.1797   -1.5549 -0.1797 0.0296
H4 0.8761 -0.0549 1.4140   -0.0382 1.4140 0.8770
H5 -0.8761 0.0549 1.4140   0.0382 1.4140 -0.8770
H6 1.1416 1.3158 -0.8528   1.3373 -0.8528 1.1164
H7 -1.1416 -1.3158 -0.8528   -1.3373 -0.8528 -1.1164
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8230 1.8230 1.0879 1.0879 2.3818 2.3818
S2 1.8230 3.1103 2.4290 2.3576 1.3467 3.1621
S3 1.8230 3.1103 2.3576 2.4290 3.1621 1.3467
H4 1.0879 2.4290 2.3576 1.7557 2.6623 3.2863
H5 1.0879 2.3576 2.4290 1.7557 3.2863 2.6623
H6 2.3818 1.3467 3.1621 2.6623 3.2863 3.4841
H7 2.3818 3.1621 1.3467 3.2863 2.6623 3.4841
Maximum atom distance is 3.4841Å 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 117.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.267 C1 S3 H7 96.267
S2 C1 H4 110.563 S2 C1 H5 105.375
S3 C1 H4 105.375 S3 C1 H5 110.563
H4 C1 H5 107.593

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