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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

MP2/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0419 0.7653 0.0000   0.6710 0.3705 0.0000
C2 0.0419 -0.7653 0.0000   -0.6710 -0.3705 0.0000
S3 1.2969 1.7382 0.0000   0.7855 2.0215 0.0000
S4 -1.2969 -1.7382 0.0000   -0.7855 -2.0215 0.0000
N5 -1.2969 1.2222 0.0000   1.7240 -0.4511 0.0000
N6 1.2969 -1.2222 0.0000   -1.7240 0.4511 0.0000
H7 -2.0667 0.5661 0.0000   1.5762 -1.4517 0.0000
H8 -1.4647 2.2147 0.0000   2.6544 -0.0668 0.0000
H9 2.0667 -0.5661 0.0000   -1.5762 1.4517 0.0000
H10 1.4647 -2.2147 0.0000   -2.6544 0.0668 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5330 1.6550 2.8005 1.3356 2.3964 2.0346 2.0310 2.4938 3.3392
C2 1.5330 2.8005 1.6550 2.3964 1.3356 2.4938 3.3392 2.0346 2.0310
S3 1.6550 2.8005 4.3375 2.6447 2.9604 3.5620 2.8024 2.4295 3.9565
S4 2.8005 1.6550 4.3375 2.9604 2.6447 2.4295 3.9565 3.5620 2.8024
N5 1.3356 2.3964 2.6447 2.9604 3.5641 1.0114 1.0066 3.8095 4.4089
N6 2.3964 1.3356 2.9604 2.6447 3.5641 3.8095 4.4089 1.0114 1.0066
H7 2.0346 2.4938 3.5620 2.4295 1.0114 3.8095 1.7551 4.2857 4.4948
H8 2.0310 3.3392 2.8024 3.9565 1.0066 4.4089 1.7551 4.4948 5.3104
H9 2.4938 2.0346 2.4295 3.5620 3.8095 1.0114 4.2857 4.4948 1.7551
H10 3.3392 2.0310 3.9565 2.8024 4.4089 1.0066 4.4948 5.3104 1.7551
Maximum atom distance is 5.3104Å 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 122.872 C1 C2 N6 113.134
C2 C1 S3 122.872 C2 C1 N5 113.134
S3 C1 N5 123.995 S4 C2 N6 123.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.558 C1 N5 H8 119.592
C2 N6 H9 119.558 C2 N6 H10 119.592
H7 N5 H8 120.850 H9 N6 H10 120.850

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