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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

PBE1PBE/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0504 0.7603 0.0000   0.6717 0.3598 0.0000
C2 0.0504 -0.7603 0.0000   -0.6717 -0.3598 0.0000
S3 1.2947 1.7259 0.0000   0.7785 2.0122 0.0000
S4 -1.2947 -1.7259 0.0000   -0.7785 -2.0122 0.0000
N5 -1.2947 1.2037 0.0000   1.7067 -0.4609 0.0000
N6 1.2947 -1.2037 0.0000   -1.7067 0.4609 0.0000
H7 -2.0405 0.5143 0.0000   1.5167 -1.4586 0.0000
H8 -1.4754 2.1915 0.0000   2.6403 -0.0910 0.0000
H9 2.0405 -0.5143 0.0000   -1.5167 1.4586 0.0000
H10 1.4754 -2.1915 0.0000   -2.6403 0.0910 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5240 1.6558 2.7802 1.3209 2.3805 2.0052 2.0196 2.4488 3.3229
C2 1.5240 2.7802 1.6558 2.3805 1.3209 2.4488 3.3229 2.0052 2.0196
S3 1.6558 2.7802 4.3151 2.6415 2.9296 3.5485 2.8089 2.3610 3.9216
S4 2.7802 1.6558 4.3151 2.9296 2.6415 2.3610 3.9216 3.5485 2.8089
N5 1.3209 2.3805 2.6415 2.9296 3.5357 1.0157 1.0042 3.7517 4.3819
N6 2.3805 1.3209 2.9296 2.6415 3.5357 3.7517 4.3819 1.0157 1.0042
H7 2.0052 2.4488 3.5485 2.3610 1.0157 3.7517 1.7699 4.2086 4.4365
H8 2.0196 3.3229 2.8089 3.9216 1.0042 4.3819 1.7699 4.4365 5.2838
H9 2.4488 2.0052 2.3610 3.5485 3.7517 1.0157 4.2086 4.4365 1.7699
H10 3.3229 2.0196 3.9216 2.8089 4.3819 1.0042 4.4365 5.2838 1.7699
Maximum atom distance is 5.2838Å 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 121.876 C1 C2 N6 113.409
C2 C1 S3 121.876 C2 C1 N5 113.409
S3 C1 N5 124.716 S4 C2 N6 124.716
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.634 C1 N5 H8 119.977
C2 N6 H9 117.634 C2 N6 H10 119.977
H7 N5 H8 122.389 H9 N6 H10 122.389

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