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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

PBEPBE/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7770   0.0000 0.7770 0.0000
S2 0.0000 1.5568 -0.1787   1.5565 -0.1787 -0.0282
S3 0.0000 -1.5568 -0.1787   -1.5565 -0.1787 0.0282
H4 0.8877 -0.0600 1.4231   -0.0439 1.4231 0.8887
H5 -0.8877 0.0600 1.4231   0.0439 1.4231 -0.8887
H6 1.1198 1.2865 -0.8941   1.3066 -0.8941 1.0963
H7 -1.1198 -1.2865 -0.8941   -1.3066 -0.8941 -1.0963
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8267 1.8267 1.0996 1.0996 2.3878 2.3878
S2 1.8267 3.1136 2.4429 2.3652 1.3560 3.1385
S3 1.8267 3.1136 2.3652 2.4429 3.1385 1.3560
H4 1.0996 2.4429 2.3652 1.7795 2.6900 3.3021
H5 1.0996 2.3652 2.4429 1.7795 3.3021 2.6900
H6 2.3878 1.3560 3.1385 2.6900 3.3021 3.4112
H7 2.3878 3.1385 1.3560 3.3021 2.6900 3.4112
Maximum atom distance is 3.4112Å 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 116.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.094 C1 S3 H7 96.094
S2 C1 H4 110.727 S2 C1 H5 105.124
S3 C1 H4 105.124 S3 C1 H5 110.727
H4 C1 H5 108.028

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