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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/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8151   0.0000 0.8151 0.0000
S2 0.0000 1.6309 -0.1890   1.6306 -0.1890 -0.0314
S3 0.0000 -1.6309 -0.1890   -1.6306 -0.1890 0.0314
H4 0.8966 -0.0578 1.4428   -0.0405 1.4428 0.8975
H5 -0.8966 0.0578 1.4428   0.0405 1.4428 -0.8975
H6 1.1959 1.3961 -0.8637   1.4189 -0.8637 1.1689
H7 -1.1959 -1.3961 -0.8637   -1.4189 -0.8637 -1.1689
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.9153 1.9153 1.0960 1.0960 2.4896 2.4896
S2 1.9153 3.2619 2.5137 2.4376 1.3930 3.3239
S3 1.9153 3.2619 2.4376 2.5137 3.3239 1.3930
H4 1.0960 2.5137 2.4376 1.7969 2.7429 3.3897
H5 1.0960 2.4376 2.5137 1.7969 3.3897 2.7429
H6 2.4896 1.3930 3.3239 2.7429 3.3897 3.6766
H7 2.4896 3.3239 1.3930 3.3897 2.7429 3.6766
Maximum atom distance is 3.6766Å 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 116.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.337 C1 S3 H7 96.337
S2 C1 H4 110.191 S2 C1 H5 104.796
S3 C1 H4 104.796 S3 C1 H5 110.191
H4 C1 H5 110.122

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