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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

B3PW91/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0502 0.7613 0.0000   0.6721 0.3610 0.0000
C2 0.0502 -0.7613 0.0000   -0.6721 -0.3610 0.0000
S3 1.2966 1.7304 0.0000   0.7799 2.0167 0.0000
S4 -1.2966 -1.7304 0.0000   -0.7799 -2.0167 0.0000
N5 -1.2966 1.2049 0.0000   1.7090 -0.4607 0.0000
N6 1.2966 -1.2049 0.0000   -1.7090 0.4607 0.0000
H7 -2.0422 0.5143 0.0000   1.5187 -1.4589 0.0000
H8 -1.4786 2.1928 0.0000   2.6432 -0.0913 0.0000
H9 2.0422 -0.5143 0.0000   -1.5187 1.4589 0.0000
H10 1.4786 -2.1928 0.0000   -2.6432 0.0913 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5258 1.6593 2.7860 1.3229 2.3832 2.0072 2.0223 2.4506 3.3263
C2 1.5258 2.7860 1.6593 2.3832 1.3229 2.4506 3.3263 2.0072 2.0223
S3 1.6593 2.7860 4.3246 2.6459 2.9353 3.5533 2.8135 2.3653 3.9275
S4 2.7860 1.6593 4.3246 2.9353 2.6459 2.3653 3.9275 3.5533 2.8135
N5 1.3229 2.3832 2.6459 2.9353 3.5399 1.0162 1.0046 3.7554 4.3871
N6 2.3832 1.3229 2.9353 2.6459 3.5399 3.7554 4.3871 1.0162 1.0046
H7 2.0072 2.4506 3.5533 2.3653 1.0162 3.7554 1.7706 4.2119 4.4413
H8 2.0223 3.3263 2.8135 3.9275 1.0046 4.3871 1.7706 4.4413 5.2896
H9 2.4506 2.0072 2.3653 3.5533 3.7554 1.0162 4.2119 4.4413 1.7706
H10 3.3263 2.0223 3.9275 2.8135 4.3871 1.0046 4.4413 5.2896 1.7706
Maximum atom distance is 5.2896Å 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 121.962 C1 C2 N6 113.368
C2 C1 S3 121.962 C2 C1 N5 113.368
S3 C1 N5 124.670 S4 C2 N6 124.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.605 C1 N5 H8 120.033
C2 N6 H9 117.605 C2 N6 H10 120.033
H7 N5 H8 122.362 H9 N6 H10 122.362

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