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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

B3LYPultrafine/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0484 0.7656 0.0000   0.6777 0.3595 0.0000
C2 0.0484 -0.7656 0.0000   -0.6777 -0.3595 0.0000
S3 1.3018 1.7488 0.0000   0.8088 2.0245 0.0000
S4 -1.3018 -1.7488 0.0000   -0.8088 -2.0245 0.0000
N5 -1.3018 1.2228 0.0000   1.7233 -0.4693 0.0000
N6 1.3018 -1.2228 0.0000   -1.7233 0.4693 0.0000
H7 -2.0679 0.5528 0.0000   1.5533 -1.4728 0.0000
H8 -1.4725 2.2174 0.0000   2.6602 -0.0943 0.0000
H9 2.0679 -0.5528 0.0000   -1.5533 1.4728 0.0000
H10 1.4725 -2.2174 0.0000   -2.6602 0.0943 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5343 1.6702 2.8095 1.3342 2.4035 2.0307 2.0337 2.4934 3.3484
C2 1.5343 2.8095 1.6702 2.4035 1.3342 2.4934 3.3484 2.0307 2.0337
S3 1.6702 2.8095 4.3602 2.6562 2.9716 3.5756 2.8136 2.4258 3.9698
S4 2.8095 1.6702 4.3602 2.9716 2.6562 2.4258 3.9698 3.5756 2.8136
N5 1.3342 2.4035 2.6562 2.9716 3.5720 1.0177 1.0092 3.8089 4.4195
N6 2.4035 1.3342 2.9716 2.6562 3.5720 3.8089 4.4195 1.0177 1.0092
H7 2.0307 2.4934 3.5756 2.4258 1.0177 3.8089 1.7678 4.2811 4.4955
H8 2.0337 3.3484 2.8136 3.9698 1.0092 4.4195 1.7678 4.4955 5.3237
H9 2.4934 2.0307 2.4258 3.5756 3.8089 1.0177 4.2811 4.4955 1.7678
H10 3.3484 2.0337 3.9698 2.8136 4.4195 1.0092 4.4955 5.3237 1.7678
Maximum atom distance is 5.3237Å 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 122.444 C1 C2 N6 113.655
C2 C1 S3 122.444 C2 C1 N5 113.655
S3 C1 N5 123.901 S4 C2 N6 123.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.792 C1 N5 H8 119.781
C2 N6 H9 118.792 C2 N6 H10 119.781
H7 N5 H8 121.427 H9 N6 H10 121.427

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