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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

B97D3/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0496 0.7640 0.0000   0.6766 0.3583 0.0000
C2 0.0496 -0.7640 0.0000   -0.6766 -0.3583 0.0000
S3 1.3045 1.7509 0.0000   0.8074 2.0287 0.0000
S4 -1.3045 -1.7509 0.0000   -0.8074 -2.0287 0.0000
N5 -1.3045 1.2183 0.0000   1.7212 -0.4724 0.0000
N6 1.3045 -1.2183 0.0000   -1.7212 0.4724 0.0000
H7 -2.0625 0.5359 0.0000   1.5374 -1.4756 0.0000
H8 -1.4797 2.2115 0.0000   2.6589 -0.1010 0.0000
H9 2.0625 -0.5359 0.0000   -1.5374 1.4756 0.0000
H10 1.4797 -2.2115 0.0000   -2.6589 0.1010 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5313 1.6755 2.8107 1.3346 2.4006 2.0258 2.0348 2.4800 3.3455
C2 1.5313 2.8107 1.6755 2.4006 1.3346 2.4800 3.3455 2.0258 2.0348
S3 1.6755 2.8107 4.3669 2.6628 2.9692 3.5795 2.8220 2.4092 3.9663
S4 2.8107 1.6755 4.3669 2.9692 2.6628 2.4092 3.9663 3.5795 2.8220
N5 1.3346 2.4006 2.6628 2.9692 3.5698 1.0199 1.0086 3.7965 4.4176
N6 2.4006 1.3346 2.9692 2.6628 3.5698 3.7965 4.4176 1.0199 1.0086
H7 2.0258 2.4800 3.5795 2.4092 1.0199 3.7965 1.7741 4.2620 4.4828
H8 2.0348 3.3455 2.8220 3.9663 1.0086 4.4176 1.7741 4.4828 5.3217
H9 2.4800 2.0258 2.4092 3.5795 3.7965 1.0199 4.2620 4.4828 1.7741
H10 3.3455 2.0348 3.9663 2.8220 4.4176 1.0086 4.4828 5.3217 1.7741
Maximum atom distance is 5.3217Å 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 122.375 C1 C2 N6 113.608
C2 C1 S3 122.375 C2 C1 N5 113.608
S3 C1 N5 124.016 S4 C2 N6 124.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.109 C1 N5 H8 119.899
C2 N6 H9 118.109 C2 N6 H10 119.899
H7 N5 H8 121.992 H9 N6 H10 121.992

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