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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

B2PLYP/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0473 0.7654 0.0000   0.6495 0.4078 0.0000
C2 0.0473 -0.7654 0.0000   -0.6495 -0.4078 0.0000
S3 1.3002 1.7447 0.0000   0.6596 2.0735 0.0000
S4 -1.3002 -1.7447 0.0000   -0.6596 -2.0735 0.0000
N5 -1.3002 1.2152 0.0000   1.7453 -0.3480 0.0000
N6 1.3002 -1.2152 0.0000   -1.7453 0.3480 0.0000
H7 -2.0585 0.5413 0.0000   1.6398 -1.3570 0.0000
H8 -1.4736 2.2067 0.0000   2.6520 0.0892 0.0000
H9 2.0585 -0.5413 0.0000   -1.6398 1.3570 0.0000
H10 1.4736 -2.2067 0.0000   -2.6520 -0.0892 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5337 1.6658 2.8054 1.3311 2.3955 2.0236 2.0277 2.4783 3.3386
C2 1.5337 2.8054 1.6658 2.3955 1.3311 2.4783 3.3386 2.0236 2.0277
S3 1.6658 2.8054 4.3518 2.6537 2.9599 3.5677 2.8119 2.4085 3.9552
S4 2.8054 1.6658 4.3518 2.9599 2.6537 2.4085 3.9552 3.5677 2.8119
N5 1.3311 2.3955 2.6537 2.9599 3.5592 1.0145 1.0066 3.7902 4.4048
N6 2.3955 1.3311 2.9599 2.6537 3.5592 3.7902 4.4048 1.0145 1.0066
H7 2.0236 2.4783 3.5677 2.4085 1.0145 3.7902 1.7651 4.2569 4.4751
H8 2.0277 3.3386 2.8119 3.9552 1.0066 4.4048 1.7651 4.4751 5.3069
H9 2.4783 2.0236 2.4085 3.5677 3.7902 1.0145 4.2569 4.4751 1.7651
H10 3.3386 2.0277 3.9552 2.8119 4.4048 1.0066 4.4751 5.3069 1.7651
Maximum atom distance is 5.3069Å 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 122.472 C1 C2 N6 113.286
C2 C1 S3 122.472 C2 C1 N5 113.286
S3 C1 N5 124.242 S4 C2 N6 124.242
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.625 C1 N5 H8 119.668
C2 N6 H9 118.625 C2 N6 H10 119.668
H7 N5 H8 121.706 H9 N6 H10 121.706

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