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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/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0458 0.7671 0.0000   0.6766 0.3642 0.0000
C2 0.0458 -0.7671 0.0000   -0.6766 -0.3642 0.0000
S3 1.2985 1.7529 0.0000   0.8088 2.0260 0.0000
S4 -1.2985 -1.7529 0.0000   -0.8088 -2.0260 0.0000
N5 -1.2985 1.2222 0.0000   1.7222 -0.4622 0.0000
N6 1.2985 -1.2222 0.0000   -1.7222 0.4622 0.0000
H7 -2.0738 0.5650 0.0000   1.5707 -1.4673 0.0000
H8 -1.4648 2.2204 0.0000   2.6589 -0.0791 0.0000
H9 2.0738 -0.5650 0.0000   -1.5707 1.4673 0.0000
H10 1.4648 -2.2204 0.0000   -2.6589 0.0791 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5369 1.6670 2.8142 1.3328 2.4009 2.0381 2.0312 2.5035 3.3477
C2 1.5369 2.8142 1.6670 2.4009 1.3328 2.5035 3.3477 2.0381 2.0312
S3 1.6670 2.8142 4.3629 2.6506 2.9751 3.5754 2.8025 2.4442 3.9768
S4 2.8142 1.6670 4.3629 2.9751 2.6506 2.4442 3.9768 3.5754 2.8025
N5 1.3328 2.4009 2.6506 2.9751 3.5664 1.0164 1.0119 3.8166 4.4144
N6 2.4009 1.3328 2.9751 2.6506 3.5664 3.8166 4.4144 1.0164 1.0119
H7 2.0381 2.5035 3.5754 2.4442 1.0164 3.8166 1.7639 4.2989 4.5034
H8 2.0312 3.3477 2.8025 3.9768 1.0119 4.4144 1.7639 4.5034 5.3201
H9 2.5035 2.0381 2.4442 3.5754 3.8166 1.0164 4.2989 4.5034 1.7639
H10 3.3477 2.0312 3.9768 2.8025 4.4144 1.0119 4.5034 5.3201 1.7639
Maximum atom distance is 5.3201Å 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 122.839 C1 C2 N6 113.384
C2 C1 S3 122.839 C2 C1 N5 113.384
S3 C1 N5 123.777 S4 C2 N6 123.777
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.748 C1 N5 H8 119.428
C2 N6 H9 119.748 C2 N6 H10 119.428
H7 N5 H8 120.823 H9 N6 H10 120.823

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