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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

MP3=FULL/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0498 0.7589 0.0000   0.6724 0.3555 0.0000
C2 0.0498 -0.7589 0.0000   -0.6724 -0.3555 0.0000
S3 1.2903 1.7232 0.0000   0.7909 2.0022 0.0000
S4 -1.2903 -1.7232 0.0000   -0.7909 -2.0022 0.0000
N5 -1.2903 1.2041 0.0000   1.7019 -0.4675 0.0000
N6 1.2903 -1.2041 0.0000   -1.7019 0.4675 0.0000
H7 -2.0377 0.5297 0.0000   1.5193 -1.4575 0.0000
H8 -1.4621 2.1879 0.0000   2.6296 -0.0981 0.0000
H9 2.0377 -0.5297 0.0000   -1.5193 1.4575 0.0000
H10 1.4621 -2.1879 0.0000   -2.6296 0.0981 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5211 1.6510 2.7748 1.3180 2.3769 2.0011 2.0091 2.4531 3.3120
C2 1.5211 2.7748 1.6510 2.3769 1.3180 2.4531 3.3120 2.0011 2.0091
S3 1.6510 2.7748 4.3055 2.6324 2.9273 3.5355 2.7914 2.3735 3.9148
S4 2.7748 1.6510 4.3055 2.9273 2.6324 2.3735 3.9148 3.5355 2.7914
N5 1.3180 2.3769 2.6324 2.9273 3.5298 1.0067 0.9986 3.7526 4.3682
N6 2.3769 1.3180 2.9273 2.6324 3.5298 3.7526 4.3682 1.0067 0.9986
H7 2.0011 2.4531 3.5355 2.3735 1.0067 3.7526 1.7553 4.2108 4.4309
H8 2.0091 3.3120 2.7914 3.9148 0.9986 4.3682 1.7553 4.4309 5.2628
H9 2.4531 2.0011 2.3735 3.5355 3.7526 1.0067 4.2108 4.4309 1.7553
H10 3.3120 2.0091 3.9148 2.7914 4.3682 0.9986 4.4309 5.2628 1.7553
Maximum atom distance is 5.2628Å 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 121.983 C1 C2 N6 113.494
C2 C1 S3 121.983 C2 C1 N5 113.494
S3 C1 N5 124.523 S4 C2 N6 124.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.191 C1 N5 H8 119.644
C2 N6 H9 118.191 C2 N6 H10 119.644
H7 N5 H8 122.166 H9 N6 H10 122.166

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