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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

BLYP/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0624 0.7593 0.0000   0.6775 0.3484 0.0000
C2 0.0624 -0.7593 0.0000   -0.6775 -0.3484 0.0000
S3 1.3299 1.8032 0.0000   0.8275 2.0821 0.0000
S4 -1.3299 -1.8032 0.0000   -0.8275 -2.0821 0.0000
N5 -1.3299 1.2228 0.0000   1.7411 -0.4825 0.0000
N6 1.3299 -1.2228 0.0000   -1.7411 0.4825 0.0000
H7 -2.1040 0.5478 0.0000   1.5773 -1.4963 0.0000
H8 -1.5046 2.2245 0.0000   2.6837 -0.1012 0.0000
H9 2.1040 -0.5478 0.0000   -1.5773 1.4963 0.0000
H10 1.5046 -2.2245 0.0000   -2.6837 0.1012 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5236 1.7402 2.8588 1.3496 2.4222 2.0525 2.0560 2.5302 3.3703
C2 1.5236 2.8588 1.7402 2.4222 1.3496 2.5302 3.3703 2.0525 2.0560
S3 1.7402 2.8588 4.4811 2.7224 3.0260 3.6562 2.8657 2.4752 4.0315
S4 2.8588 1.7402 4.4811 3.0260 2.7224 2.4752 4.0315 3.6562 2.8657
N5 1.3496 2.4222 2.7224 3.0260 3.6133 1.0270 1.0168 3.8635 4.4631
N6 2.4222 1.3496 3.0260 2.7224 3.6133 3.8635 4.4631 1.0270 1.0168
H7 2.0525 2.5302 3.6562 2.4752 1.0270 3.8635 1.7806 4.3482 4.5506
H8 2.0560 3.3703 2.8657 4.0315 1.0168 4.4631 1.7806 4.5506 5.3712
H9 2.5302 2.0525 2.4752 3.6562 3.8635 1.0270 4.3482 4.5506 1.7806
H10 3.3703 2.0560 4.0315 2.8657 4.4631 1.0168 4.5506 5.3712 1.7806
Maximum atom distance is 5.3712Å 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 122.162 C1 C2 N6 114.788
C2 C1 S3 122.162 C2 C1 N5 114.788
S3 C1 N5 123.050 S4 C2 N6 123.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.821 C1 N5 H8 119.983
C2 N6 H9 118.821 C2 N6 H10 119.983
H7 N5 H8 121.195 H9 N6 H10 121.195

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