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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

MP2/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0418 0.7631 0.0000   0.6704 0.3668 0.0000
C2 0.0418 -0.7631 0.0000   -0.6704 -0.3668 0.0000
S3 1.2976 1.7395 0.0000   0.7939 2.0197 0.0000
S4 -1.2976 -1.7395 0.0000   -0.7939 -2.0197 0.0000
N5 -1.2976 1.2211 0.0000   1.7217 -0.4587 0.0000
N6 1.2976 -1.2211 0.0000   -1.7217 0.4587 0.0000
H7 -2.0690 0.5576 0.0000   1.5647 -1.4641 0.0000
H8 -1.4649 2.2195 0.0000   2.6583 -0.0745 0.0000
H9 2.0690 -0.5576 0.0000   -1.5647 1.4641 0.0000
H10 1.4649 -2.2195 0.0000   -2.6583 0.0745 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5284 1.6575 2.7999 1.3367 2.3939 2.0377 2.0362 2.4899 3.3415
C2 1.5284 2.7999 1.6575 2.3939 1.3367 2.4899 3.3415 2.0377 2.0362
S3 1.6575 2.7999 4.3402 2.6464 2.9606 3.5681 2.8039 2.4231 3.9624
S4 2.7999 1.6575 4.3402 2.9606 2.6464 2.4231 3.9624 3.5681 2.8039
N5 1.3367 2.3939 2.6464 2.9606 3.5636 1.0176 1.0123 3.8076 4.4123
N6 2.3939 1.3367 2.9606 2.6464 3.5636 3.8076 4.4123 1.0176 1.0123
H7 2.0377 2.4899 3.5681 2.4231 1.0176 3.8076 1.7683 4.2857 4.4945
H8 2.0362 3.3415 2.8039 3.9624 1.0123 4.4123 1.7683 4.4945 5.3186
H9 2.4899 2.0377 2.4231 3.5681 3.8076 1.0176 4.2857 4.4945 1.7683
H10 3.3415 2.0362 3.9624 2.8039 4.4123 1.0123 4.4945 5.3186 1.7683
Maximum atom distance is 5.3186Å 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 122.957 C1 C2 N6 113.173
C2 C1 S3 122.957 C2 C1 N5 113.173
S3 C1 N5 123.869 S4 C2 N6 123.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.262 C1 N5 H8 119.553
C2 N6 H9 119.262 C2 N6 H10 119.553
H7 N5 H8 121.185 H9 N6 H10 121.185

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