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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

PBEPBE/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0494 0.7630 0.0000   0.6717 0.3653 0.0000
C2 0.0494 -0.7630 0.0000   -0.6717 -0.3653 0.0000
S3 1.3063 1.7404 0.0000   0.7751 2.0335 0.0000
S4 -1.3063 -1.7404 0.0000   -0.7751 -2.0335 0.0000
N5 -1.3063 1.2072 0.0000   1.7180 -0.4608 0.0000
N6 1.3063 -1.2072 0.0000   -1.7180 0.4608 0.0000
H7 -2.0508 0.5001 0.0000   1.5171 -1.4677 0.0000
H8 -1.4945 2.2022 0.0000   2.6600 -0.0891 0.0000
H9 2.0508 -0.5001 0.0000   -1.5171 1.4677 0.0000
H10 1.4945 -2.2022 0.0000   -2.6600 0.0891 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5293 1.6713 2.8013 1.3331 2.3916 2.0186 2.0395 2.4508 3.3431
C2 1.5293 2.8013 1.6713 2.3916 1.3331 2.4508 3.3431 2.0186 2.0395
S3 1.6713 2.8013 4.3523 2.6665 2.9477 3.5789 2.8387 2.3610 3.9471
S4 2.8013 1.6713 4.3523 2.9477 2.6665 2.3610 3.9471 3.5789 2.8387
N5 1.3331 2.3916 2.6665 2.9477 3.5575 1.0267 1.0126 3.7663 4.4124
N6 2.3916 1.3331 2.9477 2.6665 3.5575 3.7663 4.4124 1.0267 1.0126
H7 2.0186 2.4508 3.5789 2.3610 1.0267 3.7663 1.7907 4.2217 4.4577
H8 2.0395 3.3431 2.8387 3.9471 1.0126 4.4124 1.7907 4.4577 5.3229
H9 2.4508 2.0186 2.3610 3.5789 3.7663 1.0267 4.2217 4.4577 1.7907
H10 3.3431 2.0395 3.9471 2.8387 4.4124 1.0126 4.4577 5.3229 1.7907
Maximum atom distance is 5.3229Å 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 122.085 C1 C2 N6 113.167
C2 C1 S3 122.085 C2 C1 N5 113.167
S3 C1 N5 124.748 S4 C2 N6 124.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.009 C1 N5 H8 120.173
C2 N6 H9 117.009 C2 N6 H10 120.173
H7 N5 H8 122.818 H9 N6 H10 122.818

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