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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

B2PLYP=FULL/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0470 0.7650 0.0000   0.6753 0.3625 0.0000
C2 0.0470 -0.7650 0.0000   -0.6753 -0.3625 0.0000
S3 1.2980 1.7484 0.0000   0.8038 2.0238 0.0000
S4 -1.2980 -1.7484 0.0000   -0.8038 -2.0238 0.0000
N5 -1.2980 1.2193 0.0000   1.7198 -0.4623 0.0000
N6 1.2980 -1.2193 0.0000   -1.7198 0.4623 0.0000
H7 -2.0661 0.5607 0.0000   1.5640 -1.4620 0.0000
H8 -1.4682 2.2103 0.0000   2.6521 -0.0855 0.0000
H9 2.0661 -0.5607 0.0000   -1.5640 1.4620 0.0000
H10 1.4682 -2.2103 0.0000   -2.6521 0.0855 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5329 1.6662 2.8075 1.3309 2.3972 2.0294 2.0270 2.4946 3.3389
C2 1.5329 2.8075 1.6662 2.3972 1.3309 2.4946 3.3389 2.0294 2.0270
S3 1.6662 2.8075 4.3551 2.6494 2.9677 3.5676 2.8045 2.4336 3.9624
S4 2.8075 1.6662 4.3551 2.9677 2.6494 2.4336 3.9624 3.5676 2.8045
N5 1.3309 2.3972 2.6494 2.9677 3.5617 1.0118 1.0056 3.8060 4.4061
N6 2.3972 1.3309 2.9677 2.6494 3.5617 3.8060 4.4061 1.0118 1.0056
H7 2.0294 2.4946 3.5676 2.4336 1.0118 3.8060 1.7546 4.2818 4.4911
H8 2.0270 3.3389 2.8045 3.9624 1.0056 4.4061 1.7546 4.4911 5.3070
H9 2.4946 2.0294 2.4336 3.5676 3.8060 1.0118 4.2818 4.4911 1.7546
H10 3.3389 2.0270 3.9624 2.8045 4.4061 1.0056 4.4911 5.3070 1.7546
Maximum atom distance is 5.3070Å 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 122.655 C1 C2 N6 113.475
C2 C1 S3 122.655 C2 C1 N5 113.475
S3 C1 N5 123.870 S4 C2 N6 123.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.437 C1 N5 H8 119.699
C2 N6 H9 119.437 C2 N6 H10 119.699
H7 N5 H8 120.864 H9 N6 H10 120.864

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