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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

BLYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0493 0.7667 0.0000   0.6775 0.3622 0.0000
C2 0.0493 -0.7667 0.0000   -0.6775 -0.3622 0.0000
S3 1.3089 1.7572 0.0000   0.8033 2.0385 0.0000
S4 -1.3089 -1.7572 0.0000   -0.8033 -2.0385 0.0000
N5 -1.3089 1.2234 0.0000   1.7296 -0.4674 0.0000
N6 1.3089 -1.2234 0.0000   -1.7296 0.4674 0.0000
H7 -2.0699 0.5395 0.0000   1.5495 -1.4746 0.0000
H8 -1.4846 2.2203 0.0000   2.6694 -0.0912 0.0000
H9 2.0699 -0.5395 0.0000   -1.5495 1.4746 0.0000
H10 1.4846 -2.2203 0.0000   -2.6694 0.0912 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5365 1.6810 2.8207 1.3398 2.4094 2.0333 2.0428 2.4894 3.3578
C2 1.5365 2.8207 1.6810 2.4094 1.3398 2.4894 3.3578 2.0333 2.0428
S3 1.6810 2.8207 4.3822 2.6717 2.9806 3.5915 2.8316 2.4195 3.9814
S4 2.8207 1.6810 4.3822 2.9806 2.6717 2.4195 3.9814 3.5915 2.8316
N5 1.3398 2.4094 2.6717 2.9806 3.5832 1.0231 1.0123 3.8110 4.4343
N6 2.4094 1.3398 2.9806 2.6717 3.5832 3.8110 4.4343 1.0231 1.0123
H7 2.0333 2.4894 3.5915 2.4195 1.0231 3.8110 1.7798 4.2781 4.5001
H8 2.0428 3.3578 2.8316 3.9814 1.0123 4.4343 1.7798 4.5001 5.3419
H9 2.4894 2.0333 2.4195 3.5915 3.8110 1.0231 4.2781 4.5001 1.7798
H10 3.3578 2.0428 3.9814 2.8316 4.4343 1.0123 4.5001 5.3419 1.7798
Maximum atom distance is 5.3419Å 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 122.422 C1 C2 N6 113.611
C2 C1 S3 122.422 C2 C1 N5 113.611
S3 C1 N5 123.967 S4 C2 N6 123.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.125 C1 N5 H8 119.926
C2 N6 H9 118.125 C2 N6 H10 119.926
H7 N5 H8 121.949 H9 N6 H10 121.949

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