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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

B3LYP/CEP-121G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0584 0.7673 0.0000   0.6846 0.3515 0.0000
C2 0.0584 -0.7673 0.0000   -0.6846 -0.3515 0.0000
S3 1.3314 1.8034 0.0000   0.8409 2.0780 0.0000
S4 -1.3314 -1.8034 0.0000   -0.8409 -2.0780 0.0000
N5 -1.3314 1.2301 0.0000   1.7448 -0.4915 0.0000
N6 1.3314 -1.2301 0.0000   -1.7448 0.4915 0.0000
H7 -2.1020 0.5636 0.0000   1.5796 -1.4969 0.0000
H8 -1.5017 2.2267 0.0000   2.6833 -0.1154 0.0000
H9 2.1020 -0.5636 0.0000   -1.5796 1.4969 0.0000
H10 1.5017 -2.2267 0.0000   -2.6833 0.1154 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5391 1.7335 2.8687 1.3545 2.4334 2.0537 2.0525 2.5375 3.3762
C2 1.5391 2.8687 1.7335 2.4334 1.3545 2.5375 3.3762 2.0537 2.0525
S3 1.7335 2.8687 4.4833 2.7238 3.0336 3.6504 2.8645 2.4893 4.0338
S4 2.8687 1.7335 4.4833 3.0336 2.7238 2.4893 4.0338 3.6504 2.8645
N5 1.3545 2.4334 2.7238 3.0336 3.6254 1.0188 1.0110 3.8737 4.4695
N6 2.4334 1.3545 3.0336 2.7238 3.6254 3.8737 4.4695 1.0188 1.0110
H7 2.0537 2.5375 3.6504 2.4893 1.0188 3.8737 1.7682 4.3524 4.5576
H8 2.0525 3.3762 2.8645 4.0338 1.0110 4.4695 1.7682 4.5576 5.3715
H9 2.5375 2.0537 2.4893 3.6504 3.8737 1.0188 4.3524 4.5576 1.7682
H10 3.3762 2.0525 4.0338 2.8645 4.4695 1.0110 4.5576 5.3715 1.7682
Maximum atom distance is 5.3715Å 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 122.348 C1 C2 N6 114.334
C2 C1 S3 122.348 C2 C1 N5 114.334
S3 C1 N5 123.318 S4 C2 N6 123.318
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.162 C1 N5 H8 119.674
C2 N6 H9 119.162 C2 N6 H10 119.674
H7 N5 H8 121.164 H9 N6 H10 121.164

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