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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

MP2=FULL/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0441 0.7586 0.0000   0.6658 0.3663 0.0000
C2 0.0441 -0.7586 0.0000   -0.6658 -0.3663 0.0000
S3 1.2922 1.7196 0.0000   0.7683 2.0091 0.0000
S4 -1.2922 -1.7196 0.0000   -0.7683 -2.0091 0.0000
N5 -1.2922 1.2063 0.0000   1.7089 -0.4522 0.0000
N6 1.2922 -1.2063 0.0000   -1.7089 0.4522 0.0000
H7 -2.0464 0.5303 0.0000   1.5379 -1.4504 0.0000
H8 -1.4662 2.1966 0.0000   2.6399 -0.0725 0.0000
H9 2.0464 -0.5303 0.0000   -1.5379 1.4504 0.0000
H10 1.4662 -2.1966 0.0000   -2.6399 0.0725 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5198 1.6460 2.7748 1.3260 2.3763 2.0153 2.0223 2.4559 3.3187
C2 1.5198 2.7748 1.6460 2.3763 1.3260 2.4559 3.3187 2.0153 2.0223
S3 1.6460 2.7748 4.3020 2.6349 2.9259 3.5441 2.7993 2.3729 3.9200
S4 2.7748 1.6460 4.3020 2.9259 2.6349 2.3729 3.9200 3.5441 2.7993
N5 1.3260 2.3763 2.6349 2.9259 3.5355 1.0128 1.0054 3.7632 4.3804
N6 2.3763 1.3260 2.9259 2.6349 3.5355 3.7632 4.3804 1.0128 1.0054
H7 2.0153 2.4559 3.5441 2.3729 1.0128 3.7632 1.7644 4.2279 4.4467
H8 2.0223 3.3187 2.7993 3.9200 1.0054 4.3804 1.7644 4.4467 5.2818
H9 2.4559 2.0153 2.3729 3.5441 3.7632 1.0128 4.2279 4.4467 1.7644
H10 3.3187 2.0223 3.9200 2.7993 4.3804 1.0054 4.4467 5.2818 1.7644
Maximum atom distance is 5.2818Å 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 122.394 C1 C2 N6 113.060
C2 C1 S3 122.394 C2 C1 N5 113.060
S3 C1 N5 124.546 S4 C2 N6 124.546
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.395 C1 N5 H8 119.697
C2 N6 H9 118.395 C2 N6 H10 119.697
H7 N5 H8 121.908 H9 N6 H10 121.908

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