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Geometry for C2H4N2S2 (Ethanedithioamide) 1AG C2H

1910171554
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N

HSEh1PBE/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0630 0.7526 0.0000   0.6715 0.3455 0.0000
C2 0.0630 -0.7526 0.0000   -0.6715 -0.3455 0.0000
S3 1.3125 1.7711 0.0000   0.8061 2.0518 0.0000
S4 -1.3125 -1.7711 0.0000   -0.8061 -2.0518 0.0000
N5 -1.3125 1.2063 0.0000   1.7186 -0.4735 0.0000
N6 1.3125 -1.2063 0.0000   -1.7186 0.4735 0.0000
H7 -2.0784 0.5376 0.0000   1.5576 -1.4774 0.0000
H8 -1.4880 2.1979 0.0000   2.6525 -0.0967 0.0000
H9 2.0784 -0.5376 0.0000   -1.5576 1.4774 0.0000
H10 1.4880 -2.1979 0.0000   -2.6525 0.0967 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5104 1.7116 2.8161 1.3294 2.3936 2.0268 2.0297 2.5000 3.3333
C2 1.5104 2.8161 1.7116 2.3936 1.3294 2.5000 3.3333 2.0268 2.0297
S3 1.7116 2.8161 4.4089 2.6851 2.9775 3.6083 2.8329 2.4325 3.9729
S4 2.8161 1.7116 4.4089 2.9775 2.6851 2.4325 3.9729 3.6083 2.8329
N5 1.3294 2.3936 2.6851 2.9775 3.5654 1.0168 1.0070 3.8131 4.4082
N6 2.3936 1.3294 2.9775 2.6851 3.5654 3.8131 4.4082 1.0168 1.0070
H7 2.0268 2.5000 3.6083 2.4325 1.0168 3.8131 1.7622 4.2936 4.4947
H8 2.0297 3.3333 2.8329 3.9729 1.0070 4.4082 1.7622 4.4947 5.3085
H9 2.5000 2.0268 2.4325 3.6083 3.8131 1.0168 4.2936 4.4947 1.7622
H10 3.3333 2.0297 3.9729 2.8329 4.4082 1.0070 4.4947 5.3085 1.7622
Maximum atom distance is 5.3085Å between atoms H8 and H10.
picture of Ethanedithioamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S4 121.736 C1 C2 N6 114.743
C2 C1 S3 121.736 C2 C1 N5 114.743
S3 C1 N5 123.521 S4 C2 N6 123.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.915 C1 N5 H8 119.996
C2 N6 H9 118.915 C2 N6 H10 119.996
H7 N5 H8 121.089 H9 N6 H10 121.089

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