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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/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0449 0.7608 0.0000   0.6698 0.3637 0.0000
C2 0.0449 -0.7608 0.0000   -0.6698 -0.3637 0.0000
S3 1.2986 1.7248 0.0000   0.7787 2.0137 0.0000
S4 -1.2986 -1.7248 0.0000   -0.7787 -2.0137 0.0000
N5 -1.2986 1.2103 0.0000   1.7136 -0.4634 0.0000
N6 1.2986 -1.2103 0.0000   -1.7136 0.4634 0.0000
H7 -2.0474 0.5252 0.0000   1.5274 -1.4611 0.0000
H8 -1.4733 2.2011 0.0000   2.6472 -0.0884 0.0000
H9 2.0474 -0.5252 0.0000   -1.5274 1.4611 0.0000
H10 1.4733 -2.2011 0.0000   -2.6472 0.0884 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5243 1.6536 2.7838 1.3318 2.3854 2.0163 2.0285 2.4560 3.3284
C2 1.5243 2.7838 1.6536 2.3854 1.3318 2.4560 3.3284 2.0163 2.0285
S3 1.6536 2.7838 4.3179 2.6476 2.9351 3.5545 2.8125 2.3714 3.9298
S4 2.7838 1.6536 4.3179 2.9351 2.6476 2.3714 3.9298 3.5545 2.8125
N5 1.3318 2.3854 2.6476 2.9351 3.5502 1.0149 1.0061 3.7693 4.3956
N6 2.3854 1.3318 2.9351 2.6476 3.5502 3.7693 4.3956 1.0149 1.0061
H7 2.0163 2.4560 3.5545 2.3714 1.0149 3.7693 1.7715 4.2275 4.4529
H8 2.0285 3.3284 2.8125 3.9298 1.0061 4.3956 1.7715 4.4529 5.2974
H9 2.4560 2.0163 2.3714 3.5545 3.7693 1.0149 4.2275 4.4529 1.7715
H10 3.3284 2.0285 3.9298 2.8125 4.3956 1.0061 4.4529 5.2974 1.7715
Maximum atom distance is 5.2974Å 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 122.280 C1 C2 N6 113.104
C2 C1 S3 122.280 C2 C1 N5 113.104
S3 C1 N5 124.616 S4 C2 N6 124.616
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.825 C1 N5 H8 119.726
C2 N6 H9 117.825 C2 N6 H10 119.726
H7 N5 H8 122.449 H9 N6 H10 122.449

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