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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=FULL/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0457 0.7640 0.0000   0.6748 0.3612 0.0000
C2 0.0457 -0.7640 0.0000   -0.6748 -0.3612 0.0000
S3 1.3006 1.7447 0.0000   0.8051 2.0217 0.0000
S4 -1.3006 -1.7447 0.0000   -0.8051 -2.0217 0.0000
N5 -1.3006 1.2212 0.0000   1.7214 -0.4684 0.0000
N6 1.3006 -1.2212 0.0000   -1.7214 0.4684 0.0000
H7 -2.0657 0.5544 0.0000   1.5541 -1.4694 0.0000
H8 -1.4700 2.2144 0.0000   2.6563 -0.0926 0.0000
H9 2.0657 -0.5544 0.0000   -1.5541 1.4694 0.0000
H10 1.4700 -2.2144 0.0000   -2.6563 0.0926 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5307 1.6656 2.8050 1.3356 2.3986 2.0308 2.0328 2.4892 3.3418
C2 1.5307 2.8050 1.6656 2.3986 1.3356 2.4892 3.3418 2.0308 2.0328
S3 1.6656 2.8050 4.3523 2.6533 2.9659 3.5705 2.8101 2.4231 3.9627
S4 2.8050 1.6656 4.3523 2.9659 2.6533 2.4231 3.9627 3.5705 2.8101
N5 1.3356 2.3986 2.6533 2.9659 3.5681 1.0149 1.0075 3.8058 4.4135
N6 2.3986 1.3356 2.9659 2.6533 3.5681 3.8058 4.4135 1.0149 1.0075
H7 2.0308 2.4892 3.5705 2.4231 1.0149 3.8058 1.7636 4.2776 4.4908
H8 2.0328 3.3418 2.8101 3.9627 1.0075 4.4135 1.7636 4.4908 5.3158
H9 2.4892 2.0308 2.4231 3.5705 3.8058 1.0149 4.2776 4.4908 1.7636
H10 3.3418 2.0328 3.9627 2.8101 4.4135 1.0075 4.4908 5.3158 1.7636
Maximum atom distance is 5.3158Å 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 122.650 C1 C2 N6 113.440
C2 C1 S3 122.650 C2 C1 N5 113.440
S3 C1 N5 123.910 S4 C2 N6 123.910
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.911 C1 N5 H8 119.699
C2 N6 H9 118.911 C2 N6 H10 119.699
H7 N5 H8 121.390 H9 N6 H10 121.390

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