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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

wB97X-D/CEP-121G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0586 0.7672 0.0000   0.6848 0.3508 0.0000
C2 0.0586 -0.7672 0.0000   -0.6848 -0.3508 0.0000
S3 1.3242 1.7952 0.0000   0.8391 2.0670 0.0000
S4 -1.3242 -1.7952 0.0000   -0.8391 -2.0670 0.0000
N5 -1.3242 1.2247 0.0000   1.7361 -0.4894 0.0000
N6 1.3242 -1.2247 0.0000   -1.7361 0.4894 0.0000
H7 -2.0939 0.5608 0.0000   1.5720 -1.4926 0.0000
H8 -1.4946 2.2187 0.0000   2.6727 -0.1155 0.0000
H9 2.0939 -0.5608 0.0000   -1.5720 1.4926 0.0000
H10 1.4946 -2.2187 0.0000   -2.6727 0.1155 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5388 1.7231 2.8579 1.3458 2.4249 2.0457 2.0419 2.5291 3.3657
C2 1.5388 2.8579 1.7231 2.4249 1.3458 2.5291 3.3657 2.0457 2.0419
S3 1.7231 2.8579 4.4616 2.7092 3.0200 3.6342 2.8505 2.4785 4.0176
S4 2.8579 1.7231 4.4616 3.0200 2.7092 2.4785 4.0176 3.6342 2.8505
N5 1.3458 2.4249 2.7092 3.0200 3.6075 1.0164 1.0085 3.8564 4.4501
N6 2.4249 1.3458 3.0200 2.7092 3.6075 3.8564 4.4501 1.0164 1.0085
H7 2.0457 2.5291 3.6342 2.4785 1.0164 3.8564 1.7629 4.3353 4.5391
H8 2.0419 3.3657 2.8505 4.0176 1.0085 4.4501 1.7629 4.5391 5.3504
H9 2.5291 2.0457 2.4785 3.6342 3.8564 1.0164 4.3353 4.5391 1.7629
H10 3.3657 2.0419 4.0176 2.8505 4.4501 1.0085 4.5391 5.3504 1.7629
Maximum atom distance is 5.3504Å 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 122.260 C1 C2 N6 114.245
C2 C1 S3 122.260 C2 C1 N5 114.245
S3 C1 N5 123.495 S4 C2 N6 123.495
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.340 C1 N5 H8 119.604
C2 N6 H9 119.340 C2 N6 H10 119.604
H7 N5 H8 121.056 H9 N6 H10 121.056

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