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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

CCD/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0448 0.7661 0.0000   0.6767 0.3618 0.0000
C2 0.0448 -0.7661 0.0000   -0.6767 -0.3618 0.0000
S3 1.2947 1.7427 0.0000   0.8102 2.0142 0.0000
S4 -1.2947 -1.7427 0.0000   -0.8102 -2.0142 0.0000
N5 -1.2947 1.2237 0.0000   1.7197 -0.4652 0.0000
N6 1.2947 -1.2237 0.0000   -1.7197 0.4652 0.0000
H7 -2.0716 0.5701 0.0000   1.5679 -1.4690 0.0000
H8 -1.4590 2.2213 0.0000   2.6563 -0.0844 0.0000
H9 2.0716 -0.5701 0.0000   -1.5679 1.4690 0.0000
H10 1.4590 -2.2213 0.0000   -2.6563 0.0844 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5347 1.6578 2.8029 1.3311 2.3987 2.0362 2.0292 2.5029 3.3446
C2 1.5347 2.8029 1.6578 2.3987 1.3311 2.5029 3.3446 2.0362 2.0292
S3 1.6578 2.8029 4.3420 2.6410 2.9664 3.5647 2.7951 2.4398 3.9674
S4 2.8029 1.6578 4.3420 2.9664 2.6410 2.4398 3.9674 3.5647 2.7951
N5 1.3311 2.3987 2.6410 2.9664 3.5631 1.0152 1.0110 3.8145 4.4104
N6 2.3987 1.3311 2.9664 2.6410 3.5631 3.8145 4.4104 1.0152 1.0110
H7 2.0362 2.5029 3.5647 2.4398 1.0152 3.8145 1.7612 4.2972 4.5008
H8 2.0292 3.3446 2.7951 3.9674 1.0110 4.4104 1.7612 4.5008 5.3153
H9 2.5029 2.0362 2.4398 3.5647 3.8145 1.0152 4.2972 4.5008 1.7612
H10 3.3446 2.0292 3.9674 2.7951 4.4104 1.0110 4.5008 5.3153 1.7612
Maximum atom distance is 5.3153Å 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 122.745 C1 C2 N6 113.461
C2 C1 S3 122.745 C2 C1 N5 113.461
S3 C1 N5 123.795 S4 C2 N6 123.795
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.813 C1 N5 H8 119.463
C2 N6 H9 119.813 C2 N6 H10 119.463
H7 N5 H8 120.724 H9 N6 H10 120.724

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