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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

CCD/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0471 0.7649 0.0000   0.6770 0.3591 0.0000
C2 0.0471 -0.7649 0.0000   -0.6770 -0.3591 0.0000
S3 1.2960 1.7396 0.0000   0.8073 2.0135 0.0000
S4 -1.2960 -1.7396 0.0000   -0.8073 -2.0135 0.0000
N5 -1.2960 1.2168 0.0000   1.7144 -0.4703 0.0000
N6 1.2960 -1.2168 0.0000   -1.7144 0.4703 0.0000
H7 -2.0583 0.5541 0.0000   1.5470 -1.4664 0.0000
H8 -1.4653 2.2068 0.0000   2.6472 -0.0979 0.0000
H9 2.0583 -0.5541 0.0000   -1.5470 1.4664 0.0000
H10 1.4653 -2.2068 0.0000   -2.6472 0.0979 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5326 1.6596 2.7986 1.3282 2.3940 2.0222 2.0225 2.4844 3.3344
C2 1.5326 2.7986 1.6596 2.3940 1.3282 2.4844 3.3344 2.0222 2.0225
S3 1.6596 2.7986 4.3386 2.6443 2.9564 3.5576 2.8006 2.4170 3.9500
S4 2.7986 1.6596 4.3386 2.9564 2.6443 2.4170 3.9500 3.5576 2.8006
N5 1.3282 2.3940 2.6443 2.9564 3.5555 1.0100 1.0044 3.7931 4.3985
N6 2.3940 1.3282 2.9564 2.6443 3.5555 3.7931 4.3985 1.0100 1.0044
H7 2.0222 2.4844 3.5576 2.4170 1.0100 3.7931 1.7559 4.2631 4.4764
H8 2.0225 3.3344 2.8006 3.9500 1.0044 4.3985 1.7559 4.4764 5.2980
H9 2.4844 2.0222 2.4170 3.5576 3.7931 1.0100 4.2631 4.4764 1.7559
H10 3.3344 2.0225 3.9500 2.8006 4.3985 1.0044 4.4764 5.2980 1.7559
Maximum atom distance is 5.2980Å 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 122.444 C1 C2 N6 113.419
C2 C1 S3 122.444 C2 C1 N5 113.419
S3 C1 N5 124.137 S4 C2 N6 124.137
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.099 C1 N5 H8 119.597
C2 N6 H9 119.099 C2 N6 H10 119.597
H7 N5 H8 121.304 H9 N6 H10 121.304

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