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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

B97D3/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0483 0.7635 0.0000   0.6751 0.3597 0.0000
C2 0.0483 -0.7635 0.0000   -0.6751 -0.3597 0.0000
S3 1.3016 1.7418 0.0000   0.7990 2.0223 0.0000
S4 -1.3016 -1.7418 0.0000   -0.7990 -2.0223 0.0000
N5 -1.3016 1.2195 0.0000   1.7213 -0.4675 0.0000
N6 1.3016 -1.2195 0.0000   -1.7213 0.4675 0.0000
H7 -2.0585 0.5384 0.0000   1.5390 -1.4692 0.0000
H8 -1.4745 2.2117 0.0000   2.6565 -0.0937 0.0000
H9 2.0585 -0.5384 0.0000   -1.5390 1.4692 0.0000
H10 1.4745 -2.2117 0.0000   -2.6565 0.0937 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5300 1.6671 2.8012 1.3337 2.3989 2.0227 2.0325 2.4766 3.3422
C2 1.5300 2.8012 1.6671 2.3989 1.3337 2.4766 3.3422 2.0227 2.0325
S3 1.6671 2.8012 4.3487 2.6551 2.9613 3.5691 2.8156 2.4025 3.9572
S4 2.8012 1.6671 4.3487 2.9613 2.6551 2.4025 3.9572 3.5691 2.8156
N5 1.3337 2.3989 2.6551 2.9613 3.5673 1.0182 1.0071 3.7922 4.4136
N6 2.3989 1.3337 2.9613 2.6551 3.5673 3.7922 4.4136 1.0182 1.0071
H7 2.0227 2.4766 3.5691 2.4025 1.0182 3.7922 1.7722 4.2555 4.4772
H8 2.0325 3.3422 2.8156 3.9572 1.0071 4.4136 1.7722 4.4772 5.3162
H9 2.4766 2.0227 2.4025 3.5691 3.7922 1.0182 4.2555 4.4772 1.7722
H10 3.3422 2.0325 3.9572 2.8156 4.4136 1.0071 4.4772 5.3162 1.7722
Maximum atom distance is 5.3162Å 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 122.310 C1 C2 N6 113.616
C2 C1 S3 122.310 C2 C1 N5 113.616
S3 C1 N5 124.074 S4 C2 N6 124.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.023 C1 N5 H8 119.879
C2 N6 H9 118.023 C2 N6 H10 119.879
H7 N5 H8 122.098 H9 N6 H10 122.098

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