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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

TPSSh/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0680 0.7563 0.0000   0.6793 0.3393 0.0000
C2 0.0680 -0.7563 0.0000   -0.6793 -0.3393 0.0000
S3 1.3220 1.7710 0.0000   0.8129 2.0551 0.0000
S4 -1.3220 -1.7710 0.0000   -0.8129 -2.0551 0.0000
N5 -1.3220 1.2026 0.0000   1.7176 -0.4934 0.0000
N6 1.3220 -1.2026 0.0000   -1.7176 0.4934 0.0000
H7 -2.0862 0.5126 0.0000   1.5318 -1.5061 0.0000
H8 -1.5063 2.2032 0.0000   2.6660 -0.1248 0.0000
H9 2.0862 -0.5126 0.0000   -1.5318 1.5061 0.0000
H10 1.5063 -2.2032 0.0000   -2.6660 0.1248 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5187 1.7210 2.8213 1.3310 2.4019 2.0328 2.0401 2.5001 3.3522
C2 1.5187 2.8213 1.7210 2.4019 1.3310 2.5001 3.3522 2.0328 2.0401
S3 1.7210 2.8213 4.4200 2.7043 2.9736 3.6331 2.8611 2.4081 3.9785
S4 2.8213 1.7210 4.4200 2.9736 2.7043 2.4081 3.9785 3.6331 2.8611
N5 1.3310 2.4019 2.7043 2.9736 3.5742 1.0296 1.0175 3.8154 4.4270
N6 2.4019 1.3310 2.9736 2.7043 3.5742 3.8154 4.4270 1.0296 1.0175
H7 2.0328 2.5001 3.6331 2.4081 1.0296 3.8154 1.7874 4.2964 4.5035
H8 2.0401 3.3522 2.8611 3.9785 1.0175 4.4270 1.7874 4.5035 5.3378
H9 2.5001 2.0328 2.4081 3.6331 3.8154 1.0296 4.2964 4.5035 1.7874
H10 3.3522 2.0401 3.9785 2.8611 4.4270 1.0175 4.5035 5.3378 1.7874
Maximum atom distance is 5.3378Å 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 120.990 C1 C2 N6 114.732
C2 C1 S3 120.990 C2 C1 N5 114.732
S3 C1 N5 124.279 S4 C2 N6 124.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.329 C1 N5 H8 120.028
C2 N6 H9 118.329 C2 N6 H10 120.028
H7 N5 H8 121.643 H9 N6 H10 121.643

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