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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

MP2/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0399 0.7628 0.0000   0.6702 0.3665 0.0000
C2 0.0399 -0.7628 0.0000   -0.6702 -0.3665 0.0000
S3 1.2992 1.7342 0.0000   0.7940 2.0162 0.0000
S4 -1.2992 -1.7342 0.0000   -0.7940 -2.0162 0.0000
N5 -1.2992 1.2234 0.0000   1.7233 -0.4635 0.0000
N6 1.2992 -1.2234 0.0000   -1.7233 0.4635 0.0000
H7 -2.0648 0.5592 0.0000   1.5599 -1.4638 0.0000
H8 -1.4679 2.2170 0.0000   2.6576 -0.0854 0.0000
H9 2.0648 -0.5592 0.0000   -1.5599 1.4638 0.0000
H10 1.4679 -2.2170 0.0000   -2.6576 0.0854 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5277 1.6544 2.7966 1.3409 2.3955 2.0351 2.0381 2.4854 3.3396
C2 1.5277 2.7966 1.6544 2.3955 1.3409 2.4854 3.3396 2.0351 2.0381
S3 1.6544 2.7966 4.3339 2.6482 2.9577 3.5633 2.8089 2.4178 3.9549
S4 2.7966 1.6544 4.3339 2.9577 2.6482 2.4178 3.9549 3.5633 2.8089
N5 1.3409 2.3955 2.6482 2.9577 3.5692 1.0136 1.0078 3.8071 4.4152
N6 2.3955 1.3409 2.9577 2.6482 3.5692 3.8071 4.4152 1.0136 1.0078
H7 2.0351 2.4854 3.5633 2.4178 1.0136 3.8071 1.7620 4.2784 4.4931
H8 2.0381 3.3396 2.8089 3.9549 1.0078 4.4152 1.7620 4.4931 5.3179
H9 2.4854 2.0351 2.4178 3.5633 3.8071 1.0136 4.2784 4.4931 1.7620
H10 3.3396 2.0381 3.9549 2.8089 4.4152 1.0078 4.4931 5.3179 1.7620
Maximum atom distance is 5.3179Å 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 122.965 C1 C2 N6 113.084
C2 C1 S3 122.965 C2 C1 N5 113.084
S3 C1 N5 123.951 S4 C2 N6 123.951
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.964 C1 N5 H8 119.726
C2 N6 H9 118.964 C2 N6 H10 119.726
H7 N5 H8 121.310 H9 N6 H10 121.310

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