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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 -0.0470 0.7653 0.0000   0.6757 0.3625 0.0000
C2 0.0470 -0.7653 0.0000   -0.6757 -0.3625 0.0000
S3 1.2983 1.7490 0.0000   0.8049 2.0240 0.0000
S4 -1.2983 -1.7490 0.0000   -0.8049 -2.0240 0.0000
N5 -1.2983 1.2196 0.0000   1.7201 -0.4630 0.0000
N6 1.2983 -1.2196 0.0000   -1.7201 0.4630 0.0000
H7 -2.0665 0.5609 0.0000   1.5638 -1.4627 0.0000
H8 -1.4685 2.2107 0.0000   2.6526 -0.0865 0.0000
H9 2.0665 -0.5609 0.0000   -1.5638 1.4627 0.0000
H10 1.4685 -2.2107 0.0000   -2.6526 0.0865 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5335 1.6666 2.8085 1.3312 2.3978 2.0298 2.0273 2.4951 3.3397
C2 1.5335 2.8085 1.6666 2.3978 1.3312 2.4951 3.3397 2.0298 2.0273
S3 1.6666 2.8085 4.3564 2.6500 2.9686 3.5683 2.8051 2.4343 3.9634
S4 2.8085 1.6666 4.3564 2.9686 2.6500 2.4343 3.9634 3.5683 2.8051
N5 1.3312 2.3978 2.6500 2.9686 3.5626 1.0119 1.0057 3.8068 4.4071
N6 2.3978 1.3312 2.9686 2.6500 3.5626 3.8068 4.4071 1.0119 1.0057
H7 2.0298 2.4951 3.5683 2.4343 1.0119 3.8068 1.7548 4.2825 4.4920
H8 2.0273 3.3397 2.8051 3.9634 1.0057 4.4071 1.7548 4.4920 5.3080
H9 2.4951 2.0298 2.4343 3.5683 3.8068 1.0119 4.2825 4.4920 1.7548
H10 3.3397 2.0273 3.9634 2.8051 4.4071 1.0057 4.4920 5.3080 1.7548
Maximum atom distance is 5.3080Å 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 122.661 C1 C2 N6 113.465
C2 C1 S3 122.661 C2 C1 N5 113.465
S3 C1 N5 123.875 S4 C2 N6 123.875
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.438 C1 N5 H8 119.695
C2 N6 H9 119.438 C2 N6 H10 119.695
H7 N5 H8 120.867 H9 N6 H10 120.867

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