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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

B2PLYP=FULLultrafine/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0237 0.7851 0.0000   0.6803 0.3925 0.0000
C2 0.0237 -0.7851 0.0000   -0.6803 -0.3925 0.0000
S3 1.3516 1.6891 0.0000   0.7264 2.0377 0.0000
S4 -1.3516 -1.6891 0.0000   -0.7264 -2.0377 0.0000
N5 -1.3516 1.1629 0.0000   1.6998 -0.5385 0.0000
N6 1.3516 -1.1629 0.0000   -1.6998 0.5385 0.0000
H7 -1.9940 0.3174 0.0000   1.3182 -1.5295 0.0000
H8 -1.6808 2.1447 0.0000   2.7080 -0.3024 0.0000
H9 1.9940 -0.3174 0.0000   -1.3182 1.5295 0.0000
H10 1.6808 -2.1447 0.0000   -2.7080 0.3024 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5709 1.6458 2.8080 1.3806 2.3845 2.0251 2.1434 2.2993 3.3895
C2 1.5709 2.8080 1.6458 2.3845 1.3806 2.2993 3.3895 2.0251 2.1434
S3 1.6458 2.8080 4.3266 2.7539 2.8520 3.6159 3.0664 2.1068 3.8479
S4 2.8080 1.6458 4.3266 2.8520 2.7539 2.1068 3.8479 3.6159 3.0664
N5 1.3806 2.3845 2.7539 2.8520 3.5660 1.0619 1.0355 3.6585 4.4872
N6 2.3845 1.3806 2.8520 2.7539 3.5660 3.6585 4.4872 1.0619 1.0355
H7 2.0251 2.2993 3.6159 2.1068 1.0619 3.6585 1.8540 4.0383 4.4233
H8 2.1434 3.3895 3.0664 3.8479 1.0355 4.4872 1.8540 4.4233 5.4496
H9 2.2993 2.0251 2.1068 3.6159 3.6585 1.0619 4.0383 4.4233 1.8540
H10 3.3895 2.1434 3.8479 3.0664 4.4872 1.0355 4.4233 5.4496 1.8540
Maximum atom distance is 5.4496Å 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 121.586 C1 C2 N6 107.613
C2 C1 S3 121.586 C2 C1 N5 107.613
S3 C1 N5 130.801 S4 C2 N6 130.801
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 111.346 C1 N5 H8 124.418
C2 N6 H9 111.346 C2 N6 H10 124.418
H7 N5 H8 124.237 H9 N6 H10 124.237

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