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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

B3LYP/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0577 0.7617 0.0000   0.6798 0.3484 0.0000
C2 0.0577 -0.7617 0.0000   -0.6798 -0.3484 0.0000
S3 1.3250 1.7897 0.0000   0.8350 2.0644 0.0000
S4 -1.3250 -1.7897 0.0000   -0.8350 -2.0644 0.0000
N5 -1.3250 1.2250 0.0000   1.7365 -0.4908 0.0000
N6 1.3250 -1.2250 0.0000   -1.7365 0.4908 0.0000
H7 -2.0963 0.5567 0.0000   1.5690 -1.4975 0.0000
H8 -1.4987 2.2220 0.0000   2.6776 -0.1185 0.0000
H9 2.0963 -0.5567 0.0000   -1.5690 1.4975 0.0000
H10 1.4987 -2.2220 0.0000   -2.6776 0.1185 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5277 1.7230 2.8488 1.3494 2.4205 2.0489 2.0516 2.5254 3.3652
C2 1.5277 2.8488 1.7230 2.4205 1.3494 2.5254 3.3652 2.0489 2.0516
S3 1.7230 2.8488 4.4537 2.7095 3.0147 3.6367 2.8566 2.4699 4.0155
S4 2.8488 1.7230 4.4537 3.0147 2.7095 2.4699 4.0155 3.6367 2.8566
N5 1.3494 2.4205 2.7095 3.0147 3.6090 1.0205 1.0121 3.8574 4.4559
N6 2.4205 1.3494 3.0147 2.7095 3.6090 3.8574 4.4559 1.0205 1.0121
H7 2.0489 2.5254 3.6367 2.4699 1.0205 3.8574 1.7693 4.3379 4.5437
H8 2.0516 3.3652 2.8566 4.0155 1.0121 4.4559 1.7693 4.5437 5.3604
H9 2.5254 2.0489 2.4699 3.6367 3.8574 1.0205 4.3379 4.5437 1.7693
H10 3.3652 2.0516 4.0155 2.8566 4.4559 1.0121 4.5437 5.3604 1.7693
Maximum atom distance is 5.3604Å 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 122.300 C1 C2 N6 114.411
C2 C1 S3 122.300 C2 C1 N5 114.411
S3 C1 N5 123.289 S4 C2 N6 123.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.014 C1 N5 H8 119.961
C2 N6 H9 119.014 C2 N6 H10 119.961
H7 N5 H8 121.025 H9 N6 H10 121.025

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