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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

MP3/6-31+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 0.7812   0.7810 0.0141 0.0000
S2 0.0000 1.5422 -0.1798   -0.1798 -0.0032 1.5422
S3 0.0000 -1.5422 -0.1798   -0.1798 -0.0032 -1.5422
H4 0.8746 -0.0556 1.4226   1.4065 0.9001 -0.0556
H5 -0.8746 0.0556 1.4226   1.4381 -0.8488 0.0556
H6 1.0930 1.2636 -0.8894   -0.9090 1.0767 1.2636
H7 -1.0930 -1.2636 -0.8894   -0.8695 -1.1089 -1.2636
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8171 1.8171 1.0860 1.0860 2.3626 2.3626
S2 1.8171 3.0845 2.4260 2.3542 1.3326 3.0937
S3 1.8171 3.0845 2.3542 2.4260 3.0937 1.3326
H4 1.0860 2.4260 2.3542 1.7527 2.6708 3.2674
H5 1.0860 2.3542 2.4260 1.7527 3.2674 2.6708
H6 2.3626 1.3326 3.0937 2.6708 3.2674 3.3414
H7 2.3626 3.0937 1.3326 3.2674 2.6708 3.3414
Maximum atom distance is 3.3414Å 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 116.148
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.977 C1 S3 H7 95.977
S2 C1 H4 110.843 S2 C1 H5 105.597
S3 C1 H4 105.597 S3 C1 H5 110.843
H4 C1 H5 107.598

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