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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

PBEPBEultrafine/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0489 0.7656 0.0000   0.6747 0.3651 0.0000
C2 0.0489 -0.7656 0.0000   -0.6747 -0.3651 0.0000
S3 1.3063 1.7524 0.0000   0.7913 2.0375 0.0000
S4 -1.3063 -1.7524 0.0000   -0.7913 -2.0375 0.0000
N5 -1.3063 1.2142 0.0000   1.7225 -0.4621 0.0000
N6 1.3063 -1.2142 0.0000   -1.7225 0.4621 0.0000
H7 -2.0667 0.5264 0.0000   1.5435 -1.4717 0.0000
H8 -1.4902 2.2116 0.0000   2.6653 -0.0883 0.0000
H9 2.0667 -0.5264 0.0000   -1.5435 1.4717 0.0000
H10 1.4902 -2.2116 0.0000   -2.6653 0.0883 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5343 1.6764 2.8145 1.3350 2.3992 2.0319 2.0416 2.4789 3.3515
C2 1.5343 2.8145 1.6764 2.3992 1.3350 2.4789 3.3515 2.0319 2.0416
S3 1.6764 2.8145 4.3714 2.6674 2.9666 3.5889 2.8339 2.4023 3.9683
S4 2.8145 1.6764 4.3714 2.9666 2.6674 2.4023 3.9683 3.5889 2.8339
N5 1.3350 2.3992 2.6674 2.9666 3.5669 1.0253 1.0142 3.7956 4.4222
N6 2.3992 1.3350 2.9666 2.6674 3.5669 3.7956 4.4222 1.0253 1.0142
H7 2.0319 2.4789 3.5889 2.4023 1.0253 3.7956 1.7811 4.2653 4.4886
H8 2.0416 3.3515 2.8339 3.9683 1.0142 4.4222 1.7811 4.4886 5.3336
H9 2.4789 2.0319 2.4023 3.5889 3.7956 1.0253 4.2653 4.4886 1.7811
H10 3.3515 2.0416 3.9683 2.8339 4.4222 1.0142 4.4886 5.3336 1.7811
Maximum atom distance is 5.3336Å 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 122.409 C1 C2 N6 113.288
C2 C1 S3 122.409 C2 C1 N5 113.288
S3 C1 N5 124.303 S4 C2 N6 124.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.235 C1 N5 H8 120.082
C2 N6 H9 118.235 C2 N6 H10 120.082
H7 N5 H8 121.684 H9 N6 H10 121.684

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