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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

PBEPBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0506 0.7652 0.0000   0.6766 0.3610 0.0000
C2 0.0506 -0.7652 0.0000   -0.6766 -0.3610 0.0000
S3 1.3134 1.7483 0.0000   0.7914 2.0384 0.0000
S4 -1.3134 -1.7483 0.0000   -0.7914 -2.0384 0.0000
N5 -1.3134 1.2047 0.0000   1.7165 -0.4795 0.0000
N6 1.3134 -1.2047 0.0000   -1.7165 0.4795 0.0000
H7 -2.0516 0.4786 0.0000   1.4896 -1.4898 0.0000
H8 -1.5077 2.2053 0.0000   2.6689 -0.1162 0.0000
H9 2.0516 -0.4786 0.0000   -1.4896 1.4898 0.0000
H10 1.5077 -2.2053 0.0000   -2.6689 0.1162 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5338 1.6814 2.8129 1.3370 2.3960 2.0214 2.0487 2.4427 3.3545
C2 1.5338 2.8129 1.6814 2.3960 1.3370 2.4427 3.3545 2.0214 2.0487
S3 1.6814 2.8129 4.3734 2.6824 2.9530 3.5966 2.8579 2.3461 3.9584
S4 2.8129 1.6814 4.3734 2.9530 2.6824 2.3461 3.9584 3.5966 2.8579
N5 1.3370 2.3960 2.6824 2.9530 3.5644 1.0354 1.0194 3.7626 4.4257
N6 2.3960 1.3370 2.9530 2.6824 3.5644 3.7626 4.4257 1.0354 1.0194
H7 2.0214 2.4427 3.5966 2.3461 1.0354 3.7626 1.8103 4.2135 4.4579
H8 2.0487 3.3545 2.8579 3.9584 1.0194 4.4257 1.8103 4.4579 5.3429
H9 2.4427 2.0214 2.3461 3.5966 3.7626 1.0354 4.2135 4.4579 1.8103
H10 3.3545 2.0487 3.9584 2.8579 4.4257 1.0194 4.4579 5.3429 1.8103
Maximum atom distance is 5.3429Å 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 121.998 C1 C2 N6 112.973
C2 C1 S3 121.998 C2 C1 N5 112.973
S3 C1 N5 125.029 S4 C2 N6 125.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 116.290 C1 N5 H8 120.180
C2 N6 H9 116.290 C2 N6 H10 120.180
H7 N5 H8 123.531 H9 N6 H10 123.531

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