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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

BLYP/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0492 0.7694 0.0000   0.6811 0.3614 0.0000
C2 0.0492 -0.7694 0.0000   -0.6811 -0.3614 0.0000
S3 1.3100 1.7695 0.0000   0.8204 2.0430 0.0000
S4 -1.3100 -1.7695 0.0000   -0.8204 -2.0430 0.0000
N5 -1.3100 1.2280 0.0000   1.7324 -0.4721 0.0000
N6 1.3100 -1.2280 0.0000   -1.7324 0.4721 0.0000
H7 -2.0831 0.5573 0.0000   1.5664 -1.4820 0.0000
H8 -1.4854 2.2274 0.0000   2.6755 -0.0977 0.0000
H9 2.0831 -0.5573 0.0000   -1.5664 1.4820 0.0000
H10 1.4854 -2.2274 0.0000   -2.6755 0.0977 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5420 1.6874 2.8347 1.3416 2.4160 2.0449 2.0466 2.5113 3.3669
C2 1.5420 2.8347 1.6874 2.4160 1.3416 2.5113 3.3669 2.0449 2.0466
S3 1.6874 2.8347 4.4032 2.6754 2.9974 3.6031 2.8327 2.4519 4.0007
S4 2.8347 1.6874 4.4032 2.9974 2.6754 2.4519 4.0007 3.6031 2.8327
N5 1.3416 2.4160 2.6754 2.9974 3.5911 1.0234 1.0147 3.8341 4.4445
N6 2.4160 1.3416 2.9974 2.6754 3.5911 3.8341 4.4445 1.0234 1.0147
H7 2.0449 2.5113 3.6031 2.4519 1.0234 3.8341 1.7738 4.3127 4.5264
H8 2.0466 3.3669 2.8327 4.0007 1.0147 4.4445 1.7738 4.5264 5.3545
H9 2.5113 2.0449 2.4519 3.6031 3.8341 1.0234 4.3127 4.5264 1.7738
H10 3.3669 2.0466 4.0007 2.8327 4.4445 1.0147 4.5264 5.3545 1.7738
Maximum atom distance is 5.3545Å 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 122.688 C1 C2 N6 113.641
C2 C1 S3 122.688 C2 C1 N5 113.641
S3 C1 N5 123.671 S4 C2 N6 123.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.073 C1 N5 H8 119.938
C2 N6 H9 119.073 C2 N6 H10 119.938
H7 N5 H8 120.989 H9 N6 H10 120.989

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