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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

MP2=FULL/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0415 0.7644 0.0000   0.6618 0.3849 0.0000
C2 0.0415 -0.7644 0.0000   -0.6618 -0.3849 0.0000
S3 1.2983 1.7309 0.0000   0.7344 2.0353 0.0000
S4 -1.2983 -1.7309 0.0000   -0.7344 -2.0353 0.0000
N5 -1.2983 1.2149 0.0000   1.7281 -0.4185 0.0000
N6 1.2983 -1.2149 0.0000   -1.7281 0.4185 0.0000
H7 -2.0529 0.5375 0.0000   1.5761 -1.4211 0.0000
H8 -1.4739 2.2068 0.0000   2.6536 -0.0209 0.0000
H9 2.0529 -0.5375 0.0000   -1.5761 1.4211 0.0000
H10 1.4739 -2.2068 0.0000   -2.6536 0.0209 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5311 1.6520 2.7940 1.3351 2.3902 2.0242 2.0328 2.4661 3.3353
C2 1.5311 2.7940 1.6520 2.3902 1.3351 2.4661 3.3353 2.0242 2.0328
S3 1.6520 2.7940 4.3274 2.6473 2.9459 3.5574 2.8127 2.3907 3.9416
S4 2.7940 1.6520 4.3274 2.9459 2.6473 2.3907 3.9416 3.5574 2.8127
N5 1.3351 2.3902 2.6473 2.9459 3.5562 1.0141 1.0073 3.7818 4.4038
N6 2.3902 1.3351 2.9459 2.6473 3.5562 3.7818 4.4038 1.0141 1.0073
H7 2.0242 2.4661 3.5574 2.3907 1.0141 3.7818 1.7668 4.2443 4.4688
H8 2.0328 3.3353 2.8127 3.9416 1.0073 4.4038 1.7668 4.4688 5.3075
H9 2.4661 2.0242 2.3907 3.5574 3.7818 1.0141 4.2443 4.4688 1.7668
H10 3.3353 2.0328 3.9416 2.8127 4.4038 1.0073 4.4688 5.3075 1.7668
Maximum atom distance is 5.3075Å 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 122.702 C1 C2 N6 112.825
C2 C1 S3 122.702 C2 C1 N5 112.825
S3 C1 N5 124.473 S4 C2 N6 124.473
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.368 C1 N5 H8 119.761
C2 N6 H9 118.368 C2 N6 H10 119.761
H7 N5 H8 121.871 H9 N6 H10 121.871

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