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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

HF/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0534 0.7689 0.0000   0.6874 0.3487 0.0000
C2 0.0534 -0.7689 0.0000   -0.6874 -0.3487 0.0000
S3 1.2850 1.7480 0.0000   0.8410 1.9998 0.0000
S4 -1.2850 -1.7480 0.0000   -0.8410 -1.9998 0.0000
N5 -1.2850 1.2204 0.0000   1.7069 -0.4767 0.0000
N6 1.2850 -1.2204 0.0000   -1.7069 0.4767 0.0000
H7 -2.0549 0.5848 0.0000   1.5563 -1.4637 0.0000
H8 -1.4408 2.2026 0.0000   2.6299 -0.1065 0.0000
H9 2.0549 -0.5848 0.0000   -1.5563 1.4637 0.0000
H10 1.4408 -2.2026 0.0000   -2.6299 0.1065 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5416 1.6583 2.8021 1.3118 2.3977 2.0100 1.9951 2.5055 3.3261
C2 1.5416 2.8021 1.6583 2.3977 1.3118 2.5055 3.3261 2.0100 1.9951
S3 1.6583 2.8021 4.3389 2.6236 2.9684 3.5367 2.7635 2.4566 3.9537
S4 2.8021 1.6583 4.3389 2.9684 2.6236 2.4566 3.9537 3.5367 2.7635
N5 1.3118 2.3977 2.6236 2.9684 3.5444 0.9984 0.9945 3.7966 4.3758
N6 2.3977 1.3118 2.9684 2.6236 3.5444 3.7966 4.3758 0.9984 0.9945
H7 2.0100 2.5055 3.5367 2.4566 0.9984 3.7966 1.7304 4.2730 4.4710
H8 1.9951 3.3261 2.7635 3.9537 0.9945 4.3758 1.7304 4.4710 5.2640
H9 2.5055 2.0100 2.4566 3.5367 3.7966 0.9984 4.2730 4.4710 1.7304
H10 3.3261 1.9951 3.9537 2.7635 4.3758 0.9945 4.4710 5.2640 1.7304
Maximum atom distance is 5.2640Å 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 122.214 C1 C2 N6 114.105
C2 C1 S3 122.214 C2 C1 N5 114.105
S3 C1 N5 123.681 S4 C2 N6 123.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 120.324 C1 N5 H8 119.148
C2 N6 H9 120.324 C2 N6 H10 119.148
H7 N5 H8 120.528 H9 N6 H10 120.528

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