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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

TPSSh/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0481 0.7642 0.0000   0.6735 0.3643 0.0000
C2 0.0481 -0.7642 0.0000   -0.6735 -0.3643 0.0000
S3 1.3008 1.7462 0.0000   0.7912 2.0286 0.0000
S4 -1.3008 -1.7462 0.0000   -0.7912 -2.0286 0.0000
N5 -1.3008 1.2110 0.0000   1.7164 -0.4610 0.0000
N6 1.3008 -1.2110 0.0000   -1.7164 0.4610 0.0000
H7 -2.0610 0.5355 0.0000   1.5466 -1.4638 0.0000
H8 -1.4840 2.2019 0.0000   2.6537 -0.0911 0.0000
H9 2.0610 -0.5355 0.0000   -1.5466 1.4638 0.0000
H10 1.4840 -2.2019 0.0000   -2.6537 0.0911 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5315 1.6684 2.8056 1.3300 2.3919 2.0259 2.0319 2.4774 3.3384
C2 1.5315 2.8056 1.6684 2.3919 1.3300 2.4774 3.3384 2.0259 2.0319
S3 1.6684 2.8056 4.3549 2.6560 2.9573 3.5732 2.8218 2.4050 3.9524
S4 2.8056 1.6684 4.3549 2.9573 2.6560 2.4050 3.9524 3.5732 2.8218
N5 1.3300 2.3919 2.6560 2.9573 3.5545 1.0170 1.0077 3.7884 4.4049
N6 2.3919 1.3300 2.9573 2.6560 3.5545 3.7884 4.4049 1.0170 1.0077
H7 2.0259 2.4774 3.5732 2.4050 1.0170 3.7884 1.7635 4.2589 4.4789
H8 2.0319 3.3384 2.8218 3.9524 1.0077 4.4049 1.7635 4.4789 5.3106
H9 2.4774 2.0259 2.4050 3.5732 3.7884 1.0170 4.2589 4.4789 1.7635
H10 3.3384 2.0319 3.9524 2.8218 4.4049 1.0077 4.4789 5.3106 1.7635
Maximum atom distance is 5.3106Å 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 122.455 C1 C2 N6 113.231
C2 C1 S3 122.455 C2 C1 N5 113.231
S3 C1 N5 124.314 S4 C2 N6 124.314
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.746 C1 N5 H8 120.105
C2 N6 H9 118.746 C2 N6 H10 120.105
H7 N5 H8 121.148 H9 N6 H10 121.148

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