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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

QCISD/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0496 0.7802 0.0000   0.6930 0.3618 0.0000
C2 0.0496 -0.7802 0.0000   -0.6930 -0.3618 0.0000
S3 1.3095 1.7550 0.0000   0.8227 2.0293 0.0000
S4 -1.3095 -1.7550 0.0000   -0.8227 -2.0293 0.0000
N5 -1.3095 1.2316 0.0000   1.7318 -0.4820 0.0000
N6 1.3095 -1.2316 0.0000   -1.7318 0.4820 0.0000
H7 -2.0820 0.5610 0.0000   1.5584 -1.4902 0.0000
H8 -1.4847 2.2329 0.0000   2.6790 -0.1131 0.0000
H9 2.0820 -0.5610 0.0000   -1.5584 1.4902 0.0000
H10 1.4847 -2.2329 0.0000   -2.6790 0.1131 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5635 1.6725 2.8310 1.3383 2.4278 2.0442 2.0420 2.5184 3.3812
C2 1.5635 2.8310 1.6725 2.4278 1.3383 2.5184 3.3812 2.0442 2.0420
S3 1.6725 2.8310 4.3794 2.6708 2.9866 3.5955 2.8347 2.4414 3.9917
S4 2.8310 1.6725 4.3794 2.9866 2.6708 2.4414 3.9917 3.5955 2.8347
N5 1.3383 2.4278 2.6708 2.9866 3.5953 1.0230 1.0165 3.8361 4.4508
N6 2.4278 1.3383 2.9866 2.6708 3.5953 3.8361 4.4508 1.0230 1.0165
H7 2.0442 2.5184 3.5955 2.4414 1.0230 3.8361 1.7754 4.3125 4.5306
H8 2.0420 3.3812 2.8347 3.9917 1.0165 4.4508 1.7754 4.5306 5.3628
H9 2.5184 2.0442 2.4414 3.5955 3.8361 1.0230 4.3125 4.5306 1.7754
H10 3.3812 2.0420 3.9917 2.8347 4.4508 1.0165 4.5306 5.3628 1.7754
Maximum atom distance is 5.3628Å 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 122.012 C1 C2 N6 113.351
C2 C1 S3 122.012 C2 C1 N5 113.351
S3 C1 N5 124.637 S4 C2 N6 124.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.325 C1 N5 H8 119.637
C2 N6 H9 119.325 C2 N6 H10 119.637
H7 N5 H8 121.037 H9 N6 H10 121.037

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