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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/CEP-121G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0404 0.7698 0.0000   0.6778 0.3672 0.0000
C2 0.0404 -0.7698 0.0000   -0.6778 -0.3672 0.0000
S3 1.3078 1.7503 0.0000   0.8106 2.0290 0.0000
S4 -1.3078 -1.7503 0.0000   -0.8106 -2.0290 0.0000
N5 -1.3078 1.2291 0.0000   1.7310 -0.4742 0.0000
N6 1.3078 -1.2291 0.0000   -1.7310 0.4742 0.0000
H7 -2.0781 0.5620 0.0000   1.5639 -1.4794 0.0000
H8 -1.4750 2.2287 0.0000   2.6709 -0.0951 0.0000
H9 2.0781 -0.5620 0.0000   -1.5639 1.4794 0.0000
H10 1.4750 -2.2287 0.0000   -2.6709 0.0951 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5418 1.6671 2.8209 1.3480 2.4111 2.0482 2.0460 2.5024 3.3597
C2 1.5418 2.8209 1.6671 2.4111 1.3480 2.5024 3.3597 2.0482 2.0460
S3 1.6671 2.8209 4.3699 2.6671 2.9794 3.5884 2.8236 2.4373 3.9826
S4 2.8209 1.6671 4.3699 2.9794 2.6671 2.4373 3.9826 3.5884 2.8236
N5 1.3480 2.4111 2.6671 2.9794 3.5895 1.0190 1.0135 3.8305 4.4385
N6 2.4111 1.3480 2.9794 2.6671 3.5895 3.8305 4.4385 1.0190 1.0135
H7 2.0482 2.5024 3.5884 2.4373 1.0190 3.8305 1.7725 4.3055 4.5180
H8 2.0460 3.3597 2.8236 3.9826 1.0135 4.4385 1.7725 4.5180 5.3452
H9 2.5024 2.0482 2.4373 3.5884 3.8305 1.0190 4.3055 4.5180 1.7725
H10 3.3597 2.0460 3.9826 2.8236 4.4385 1.0135 4.5180 5.3452 1.7725
Maximum atom distance is 5.3452Å 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 123.020 C1 C2 N6 112.927
C2 C1 S3 123.020 C2 C1 N5 112.927
S3 C1 N5 124.053 S4 C2 N6 124.053
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.186 C1 N5 H8 119.413
C2 N6 H9 119.186 C2 N6 H10 119.413
H7 N5 H8 121.402 H9 N6 H10 121.402

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