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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

B3LYP/LANL2DZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8068   0.0000 0.8068 0.0000
S2 0.0000 1.6054 -0.1870   1.6051 -0.1870 -0.0310
S3 0.0000 -1.6054 -0.1870   -1.6051 -0.1870 0.0310
H4 0.8888 -0.0553 1.4363   -0.0381 1.4363 0.8897
H5 -0.8888 0.0553 1.4363   0.0381 1.4363 -0.8897
H6 1.1790 1.3783 -0.8646   1.4009 -0.8646 1.1521
H7 -1.1790 -1.3783 -0.8646   -1.4009 -0.8646 -1.1521
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8881 1.8881 1.0905 1.0905 2.4664 2.4664
S2 1.8881 3.2109 2.4866 2.4141 1.3787 3.2790
S3 1.8881 3.2109 2.4141 2.4866 3.2790 1.3787
H4 1.0905 2.4866 2.4141 1.7810 2.7265 3.3645
H5 1.0905 2.4141 2.4866 1.7810 3.3645 2.7265
H6 2.4664 1.3787 3.2790 2.7265 3.3645 3.6275
H7 2.4664 3.2790 1.3787 3.3645 2.7265 3.6275
Maximum atom distance is 3.6275Å 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 116.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.812 C1 S3 H7 96.812
S2 C1 H4 110.301 S2 C1 H5 105.111
S3 C1 H4 105.111 S3 C1 H5 110.301
H4 C1 H5 109.483

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