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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

M06-2X/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0486 0.7651 0.0000   0.6772 0.3594 0.0000
C2 0.0486 -0.7651 0.0000   -0.6772 -0.3594 0.0000
S3 1.2927 1.7314 0.0000   0.7978 2.0081 0.0000
S4 -1.2927 -1.7314 0.0000   -0.7978 -2.0081 0.0000
N5 -1.2927 1.2152 0.0000   1.7123 -0.4647 0.0000
N6 1.2927 -1.2152 0.0000   -1.7123 0.4647 0.0000
H7 -2.0536 0.5464 0.0000   1.5411 -1.4632 0.0000
H8 -1.4594 2.2066 0.0000   2.6441 -0.0874 0.0000
H9 2.0536 -0.5464 0.0000   -1.5411 1.4632 0.0000
H10 1.4594 -2.2066 0.0000   -2.6441 0.0874 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5333 1.6531 2.7894 1.3231 2.3918 2.0169 2.0170 2.4777 3.3324
C2 1.5333 2.7894 1.6531 2.3918 1.3231 2.4777 3.3324 2.0169 2.0170
S3 1.6531 2.7894 4.3215 2.6364 2.9466 3.5499 2.7928 2.4015 3.9415
S4 2.7894 1.6531 4.3215 2.9466 2.6364 2.4015 3.9415 3.5499 2.7928
N5 1.3231 2.3918 2.6364 2.9466 3.5484 1.0131 1.0053 3.7816 4.3912
N6 2.3918 1.3231 2.9466 2.6364 3.5484 3.7816 4.3912 1.0131 1.0053
H7 2.0169 2.4777 3.5499 2.4015 1.0131 3.7816 1.7633 4.2501 4.4632
H8 2.0170 3.3324 2.7928 3.9415 1.0053 4.3912 1.7633 4.4632 5.2911
H9 2.4777 2.0169 2.4015 3.5499 3.7816 1.0131 4.2501 4.4632 1.7633
H10 3.3324 2.0170 3.9415 2.7928 4.3912 1.0053 4.4632 5.2911 1.7633
Maximum atom distance is 5.2911Å 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 122.140 C1 C2 N6 113.520
C2 C1 S3 122.140 C2 C1 N5 113.520
S3 C1 N5 124.340 S4 C2 N6 124.340
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.797 C1 N5 H8 119.435
C2 N6 H9 118.797 C2 N6 H10 119.435
H7 N5 H8 121.768 H9 N6 H10 121.768

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