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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

B3LYP/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0385 0.7876 0.0000   0.6909 0.3801 0.0000
C2 0.0385 -0.7876 0.0000   -0.6909 -0.3801 0.0000
S3 1.3657 1.6606 0.0000   0.6981 2.0335 0.0000
S4 -1.3657 -1.6606 0.0000   -0.6981 -2.0335 0.0000
N5 -1.3657 1.1200 0.0000   1.6697 -0.5758 0.0000
N6 1.3657 -1.1200 0.0000   -1.6697 0.5758 0.0000
H7 -1.9403 0.1817 0.0000   1.1719 -1.5570 0.0000
H8 -1.7279 2.0944 0.0000   2.6894 -0.3734 0.0000
H9 1.9403 -0.1817 0.0000   -1.1719 1.5570 0.0000
H10 1.7279 -2.0944 0.0000   -2.6894 0.3734 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5770 1.6535 2.7847 1.3682 2.3687 1.9959 2.1358 2.2034 3.3802
C2 1.5770 2.7847 1.6535 2.3687 1.3682 2.2034 3.3802 1.9959 2.1358
S3 1.6535 2.7847 4.3001 2.7844 2.7806 3.6216 3.1238 1.9298 3.7724
S4 2.7847 1.6535 4.3001 2.7806 2.7844 1.9298 3.7724 3.6216 3.1238
N5 1.3682 2.3687 2.7844 2.7806 3.5324 1.1002 1.0395 3.5530 4.4612
N6 2.3687 1.3682 2.7806 2.7844 3.5324 3.5530 4.4612 1.1002 1.0395
H7 1.9959 2.2034 3.6216 1.9298 1.1002 3.5530 1.9244 3.8975 4.3170
H8 2.1358 3.3802 3.1238 3.7724 1.0395 4.4612 1.9244 4.3170 5.4303
H9 2.2034 1.9959 1.9298 3.6216 3.5530 1.1002 3.8975 4.3170 1.9244
H10 3.3802 2.1358 3.7724 3.1238 4.4612 1.0395 4.3170 5.4303 1.9244
Maximum atom distance is 5.4303Å 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 119.069 C1 C2 N6 106.864
C2 C1 S3 119.069 C2 C1 N5 106.864
S3 C1 N5 134.067 S4 C2 N6 134.067
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 107.419 C1 N5 H8 124.453
C2 N6 H9 107.419 C2 N6 H10 124.453
H7 N5 H8 128.128 H9 N6 H10 128.128

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