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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

B3PW91/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0512 0.7630 0.0000   0.6761 0.3573 0.0000
C2 0.0512 -0.7630 0.0000   -0.6761 -0.3573 0.0000
S3 1.3032 1.7388 0.0000   0.7948 2.0223 0.0000
S4 -1.3032 -1.7388 0.0000   -0.7948 -2.0223 0.0000
N5 -1.3032 1.2040 0.0000   1.7091 -0.4763 0.0000
N6 1.3032 -1.2040 0.0000   -1.7091 0.4763 0.0000
H7 -2.0471 0.5004 0.0000   1.5012 -1.4790 0.0000
H8 -1.4893 2.1982 0.0000   2.6529 -0.1123 0.0000
H9 2.0471 -0.5004 0.0000   -1.5012 1.4790 0.0000
H10 1.4893 -2.1982 0.0000   -2.6529 0.1123 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5295 1.6693 2.7976 1.3274 2.3882 2.0131 2.0317 2.4493 3.3380
C2 1.5295 2.7976 1.6693 2.3882 1.3274 2.4493 3.3380 2.0131 2.0317
S3 1.6693 2.7976 4.3459 2.6607 2.9428 3.5718 2.8300 2.3595 3.9414
S4 2.7976 1.6693 4.3459 2.9428 2.6607 2.3595 3.9414 3.5718 2.8300
N5 1.3274 2.3882 2.6607 2.9428 3.5484 1.0240 1.0115 3.7589 4.4015
N6 2.3882 1.3274 2.9428 2.6607 3.5484 3.7589 4.4015 1.0240 1.0115
H7 2.0131 2.4493 3.5718 2.3595 1.0240 3.7589 1.7872 4.2147 4.4484
H8 2.0317 3.3380 2.8300 3.9414 1.0115 4.4015 1.7872 4.4484 5.3105
H9 2.4493 2.0131 2.3595 3.5718 3.7589 1.0240 4.2147 4.4484 1.7872
H10 3.3380 2.0317 3.9414 2.8300 4.4015 1.0115 4.4484 5.3105 1.7872
Maximum atom distance is 5.3105Å 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 121.933 C1 C2 N6 113.240
C2 C1 S3 121.933 C2 C1 N5 113.240
S3 C1 N5 124.827 S4 C2 N6 124.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.192 C1 N5 H8 120.004
C2 N6 H9 117.192 C2 N6 H10 120.004
H7 N5 H8 122.804 H9 N6 H10 122.804

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