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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

MP3=FULL/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0482 0.7629 0.0000   0.6756 0.3577 0.0000
C2 0.0482 -0.7629 0.0000   -0.6756 -0.3577 0.0000
S3 1.2954 1.7372 0.0000   0.8040 2.0124 0.0000
S4 -1.2954 -1.7372 0.0000   -0.8040 -2.0124 0.0000
N5 -1.2954 1.2153 0.0000   1.7132 -0.4692 0.0000
N6 1.2954 -1.2153 0.0000   -1.7132 0.4692 0.0000
H7 -2.0544 0.5505 0.0000   1.5431 -1.4637 0.0000
H8 -1.4642 2.2034 0.0000   2.6437 -0.0966 0.0000
H9 2.0544 -0.5505 0.0000   -1.5431 1.4637 0.0000
H10 1.4642 -2.2034 0.0000   -2.6437 0.0966 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5288 1.6597 2.7940 1.3268 2.3913 2.0175 2.0199 2.4791 3.3295
C2 1.5288 2.7940 1.6597 2.3913 1.3268 2.4791 3.3295 2.0175 2.0199
S3 1.6597 2.7940 4.3341 2.6429 2.9525 3.5538 2.7987 2.4104 3.9442
S4 2.7940 1.6597 4.3341 2.9525 2.6429 2.4104 3.9442 3.5538 2.7987
N5 1.3268 2.3913 2.6429 2.9525 3.5525 1.0090 1.0024 3.7868 4.3935
N6 2.3913 1.3268 2.9525 2.6429 3.5525 3.7868 4.3935 1.0090 1.0024
H7 2.0175 2.4791 3.5538 2.4104 1.0090 3.7868 1.7551 4.2538 4.4682
H8 2.0199 3.3295 2.7987 3.9442 1.0024 4.3935 1.7551 4.4682 5.2910
H9 2.4791 2.0175 2.4104 3.5538 3.7868 1.0090 4.2538 4.4682 1.7551
H10 3.3295 2.0199 3.9442 2.7987 4.3935 1.0024 4.4682 5.2910 1.7551
Maximum atom distance is 5.2910Å 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 122.337 C1 C2 N6 113.551
C2 C1 S3 122.337 C2 C1 N5 113.551
S3 C1 N5 124.112 S4 C2 N6 124.112
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.849 C1 N5 H8 119.631
C2 N6 H9 118.849 C2 N6 H10 119.631
H7 N5 H8 121.521 H9 N6 H10 121.521

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