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Geometry for HSCH2SH (Methanedithiol) 1A C2

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

HF/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7725   0.0000 0.7725 0.0000
S2 0.0000 1.5367 -0.1777   1.5365 -0.1777 -0.0290
S3 0.0000 -1.5367 -0.1777   -1.5365 -0.1777 0.0290
H4 0.8709 -0.0490 1.4066   -0.0325 1.4066 0.8717
H5 -0.8709 0.0490 1.4066   0.0325 1.4066 -0.8717
H6 1.1032 1.3168 -0.8802   1.3374 -0.8802 1.0781
H7 -1.1032 -1.3168 -0.8802   -1.3374 -0.8802 -1.0781
Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C1 1.8068 1.8068 1.0784 1.0784 2.3838 2.3838
S2 1.8068 3.0735 2.4048 2.3414 1.3262 3.1390
S3 1.8068 3.0735 2.3414 2.4048 3.1390 1.3262
H4 1.0784 2.4048 2.3414 1.7446 2.6737 3.2762
H5 1.0784 2.3414 2.4048 1.7446 3.2762 2.6737
H6 2.3838 1.3262 3.1390 2.6737 3.2762 3.4357
H7 2.3838 3.1390 1.3262 3.2762 2.6737 3.4357
Maximum atom distance is 3.4357Å 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 116.538
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 97.906 C1 S3 H7 97.906
S2 C1 H4 110.357 S2 C1 H5 105.699
S3 C1 H4 105.699 S3 C1 H5 110.357
H4 C1 H5 107.976

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