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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

M06-2X/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0485 0.7666 0.0000   0.6763 0.3643 0.0000
C2 0.0485 -0.7666 0.0000   -0.6763 -0.3643 0.0000
S3 1.2951 1.7404 0.0000   0.7922 2.0196 0.0000
S4 -1.2951 -1.7404 0.0000   -0.7922 -2.0196 0.0000
N5 -1.2951 1.2154 0.0000   1.7164 -0.4564 0.0000
N6 1.2951 -1.2154 0.0000   -1.7164 0.4564 0.0000
H7 -2.0603 0.5476 0.0000   1.5544 -1.4590 0.0000
H8 -1.4620 2.2094 0.0000   2.6483 -0.0723 0.0000
H9 2.0603 -0.5476 0.0000   -1.5544 1.4590 0.0000
H10 1.4620 -2.2094 0.0000   -2.6483 0.0723 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5363 1.6594 2.7999 1.3249 2.3945 2.0237 2.0198 2.4848 3.3374
C2 1.5363 2.7999 1.6594 2.3945 1.3249 2.4848 3.3374 2.0237 2.0198
S3 1.6594 2.7999 4.3388 2.6429 2.9558 3.5611 2.7967 2.4126 3.9534
S4 2.7999 1.6594 4.3388 2.9558 2.6429 2.4126 3.9534 3.5611 2.7967
N5 1.3249 2.3945 2.6429 2.9558 3.5521 1.0156 1.0080 3.7904 4.3967
N6 2.3945 1.3249 2.9558 2.6429 3.5521 3.7904 4.3967 1.0156 1.0080
H7 2.0237 2.4848 3.5611 2.4126 1.0156 3.7904 1.7662 4.2637 4.4730
H8 2.0198 3.3374 2.7967 3.9534 1.0080 4.3967 1.7662 4.4730 5.2986
H9 2.4848 2.0237 2.4126 3.5611 3.7904 1.0156 4.2637 4.4730 1.7662
H10 3.3374 2.0198 3.9534 2.7967 4.3967 1.0080 4.4730 5.2986 1.7662
Maximum atom distance is 5.2986Å 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 122.316 C1 C2 N6 113.415
C2 C1 S3 122.316 C2 C1 N5 113.415
S3 C1 N5 124.270 S4 C2 N6 124.270
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.095 C1 N5 H8 119.325
C2 N6 H9 119.095 C2 N6 H10 119.325
H7 N5 H8 121.580 H9 N6 H10 121.580

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