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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/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0441 0.7616 0.0000   0.6707 0.3635 0.0000
C2 0.0441 -0.7616 0.0000   -0.6707 -0.3635 0.0000
S3 1.2998 1.7351 0.0000   0.7907 2.0186 0.0000
S4 -1.2998 -1.7351 0.0000   -0.7907 -2.0186 0.0000
N5 -1.2998 1.2129 0.0000   1.7155 -0.4663 0.0000
N6 1.2998 -1.2129 0.0000   -1.7155 0.4663 0.0000
H7 -2.0550 0.5362 0.0000   1.5379 -1.4647 0.0000
H8 -1.4744 2.2045 0.0000   2.6505 -0.0927 0.0000
H9 2.0550 -0.5362 0.0000   -1.5379 1.4647 0.0000
H10 1.4744 -2.2045 0.0000   -2.6505 0.0927 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5258 1.6594 2.7947 1.3343 2.3885 2.0235 2.0316 2.4679 3.3322
C2 1.5258 2.7947 1.6594 2.3885 1.3343 2.4679 3.3322 2.0235 2.0316
S3 1.6594 2.7947 4.3358 2.6514 2.9480 3.5626 2.8136 2.3936 3.9434
S4 2.7947 1.6594 4.3358 2.9480 2.6514 2.3936 3.9434 3.5626 2.8136
N5 1.3343 2.3885 2.6514 2.9480 3.5556 1.0141 1.0068 3.7834 4.4016
N6 2.3885 1.3343 2.9480 2.6514 3.5556 3.7834 4.4016 1.0141 1.0068
H7 2.0235 2.4679 3.5626 2.3936 1.0141 3.7834 1.7664 4.2476 4.4686
H8 2.0316 3.3322 2.8136 3.9434 1.0068 4.4016 1.7664 4.4686 5.3042
H9 2.4679 2.0235 2.3936 3.5626 3.7834 1.0141 4.2476 4.4686 1.7664
H10 3.3322 2.0316 3.9434 2.8136 4.4016 1.0068 4.4686 5.3042 1.7664
Maximum atom distance is 5.3042Å 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 122.602 C1 C2 N6 113.084
C2 C1 S3 122.602 C2 C1 N5 113.084
S3 C1 N5 124.314 S4 C2 N6 124.314
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.372 C1 N5 H8 119.758
C2 N6 H9 118.372 C2 N6 H10 119.758
H7 N5 H8 121.870 H9 N6 H10 121.870

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