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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

wB97X-D/CEP-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0478 0.7753 0.0000   0.6858 0.3648 0.0000
C2 0.0478 -0.7753 0.0000   -0.6858 -0.3648 0.0000
S3 1.3107 1.7605 0.0000   0.8151 2.0378 0.0000
S4 -1.3107 -1.7605 0.0000   -0.8151 -2.0378 0.0000
N5 -1.3107 1.2291 0.0000   1.7331 -0.4744 0.0000
N6 1.3107 -1.2291 0.0000   -1.7331 0.4744 0.0000
H7 -2.0775 0.5522 0.0000   1.5572 -1.4820 0.0000
H8 -1.4810 2.2290 0.0000   2.6744 -0.0967 0.0000
H9 2.0775 -0.5522 0.0000   -1.5572 1.4820 0.0000
H10 1.4810 -2.2290 0.0000   -2.6744 0.0967 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5536 1.6781 2.8329 1.3420 2.4214 2.0420 2.0414 2.5058 3.3709
C2 1.5536 2.8329 1.6781 2.4214 1.3420 2.5058 3.3709 2.0420 2.0414
S3 1.6781 2.8329 4.3896 2.6747 2.9896 3.5972 2.8308 2.4365 3.9931
S4 2.8329 1.6781 4.3896 2.9896 2.6747 2.4365 3.9931 3.5972 2.8308
N5 1.3420 2.4214 2.6747 2.9896 3.5937 1.0229 1.0143 3.8279 4.4443
N6 2.4214 1.3420 2.9896 2.6747 3.5937 3.8279 4.4443 1.0229 1.0143
H7 2.0420 2.5058 3.5972 2.4365 1.0229 3.8279 1.7797 4.2993 4.5165
H8 2.0414 3.3709 2.8308 3.9931 1.0143 4.4443 1.7797 4.5165 5.3523
H9 2.5058 2.0420 2.4365 3.5972 3.8279 1.0229 4.2993 4.5165 1.7797
H10 3.3709 2.0414 3.9931 2.8308 4.4443 1.0143 4.5165 5.3523 1.7797
Maximum atom distance is 5.3523Å 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 122.424 C1 C2 N6 113.289
C2 C1 S3 122.424 C2 C1 N5 113.289
S3 C1 N5 124.286 S4 C2 N6 124.286
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.800 C1 N5 H8 119.433
C2 N6 H9 118.800 C2 N6 H10 119.433
H7 N5 H8 121.767 H9 N6 H10 121.767

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