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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

B3LYP/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0497 0.7629 0.0000   0.6764 0.3564 0.0000
C2 0.0497 -0.7629 0.0000   -0.6764 -0.3564 0.0000
S3 1.2964 1.7363 0.0000   0.8026 2.0128 0.0000
S4 -1.2964 -1.7363 0.0000   -0.8026 -2.0128 0.0000
N5 -1.2964 1.2154 0.0000   1.7138 -0.4699 0.0000
N6 1.2964 -1.2154 0.0000   -1.7138 0.4699 0.0000
H7 -2.0503 0.5353 0.0000   1.5281 -1.4681 0.0000
H8 -1.4691 2.2053 0.0000   2.6479 -0.0996 0.0000
H9 2.0503 -0.5353 0.0000   -1.5281 1.4681 0.0000
H10 1.4691 -2.2053 0.0000   -2.6479 0.0996 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5290 1.6612 2.7929 1.3263 2.3929 2.0135 2.0236 2.4689 3.3342
C2 1.5290 2.7929 1.6612 2.3929 1.3263 2.4689 3.3342 2.0135 2.0236
S3 1.6612 2.7929 4.3338 2.6446 2.9518 3.5557 2.8049 2.3935 3.9454
S4 2.7929 1.6612 4.3338 2.9518 2.6446 2.3935 3.9454 3.5557 2.8049
N5 1.3263 2.3929 2.6446 2.9518 3.5541 1.0153 1.0048 3.7770 4.3988
N6 2.3929 1.3263 2.9518 2.6446 3.5541 3.7770 4.3988 1.0153 1.0048
H7 2.0135 2.4689 3.5557 2.3935 1.0153 3.7770 1.7682 4.2381 4.4606
H8 2.0236 3.3342 2.8049 3.9454 1.0048 4.3988 1.7682 4.4606 5.2996
H9 2.4689 2.0135 2.3935 3.5557 3.7770 1.0153 4.2381 4.4606 1.7682
H10 3.3342 2.0236 3.9454 2.8049 4.3988 1.0048 4.4606 5.2996 1.7682
Maximum atom distance is 5.2996Å 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 122.143 C1 C2 N6 113.679
C2 C1 S3 122.143 C2 C1 N5 113.679
S3 C1 N5 124.178 S4 C2 N6 124.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.997 C1 N5 H8 119.844
C2 N6 H9 117.997 C2 N6 H10 119.844
H7 N5 H8 122.159 H9 N6 H10 122.159

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