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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

PBEPBE/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0620 0.7559 0.0000   0.6724 0.3507 0.0000
C2 0.0620 -0.7559 0.0000   -0.6724 -0.3507 0.0000
S3 1.3250 1.7855 0.0000   0.8037 2.0731 0.0000
S4 -1.3250 -1.7855 0.0000   -0.8037 -2.0731 0.0000
N5 -1.3250 1.2122 0.0000   1.7321 -0.4743 0.0000
N6 1.3250 -1.2122 0.0000   -1.7321 0.4743 0.0000
H7 -2.0901 0.5253 0.0000   1.5592 -1.4879 0.0000
H8 -1.5058 2.2121 0.0000   2.6743 -0.0939 0.0000
H9 2.0901 -0.5253 0.0000   -1.5592 1.4879 0.0000
H10 1.5058 -2.2121 0.0000   -2.6743 0.0939 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5168 1.7274 2.8379 1.3429 2.4077 2.0412 2.0507 2.5046 3.3566
C2 1.5168 2.8379 1.7274 2.4077 1.3429 2.5046 3.3566 2.0412 2.0507
S3 1.7274 2.8379 4.4469 2.7113 2.9978 3.6402 2.8627 2.4343 4.0017
S4 2.8379 1.7274 4.4469 2.9978 2.7113 2.4343 4.0017 3.6402 2.8627
N5 1.3429 2.4077 2.7113 2.9978 3.5917 1.0283 1.0161 3.8317 4.4429
N6 2.4077 1.3429 2.9978 2.7113 3.5917 3.8317 4.4429 1.0283 1.0161
H7 2.0412 2.5046 3.6402 2.4343 1.0283 3.8317 1.7851 4.3103 4.5193
H8 2.0507 3.3566 2.8627 4.0017 1.0161 4.4429 1.7851 4.5193 5.3519
H9 2.5046 2.0412 2.4343 3.6402 3.8317 1.0283 4.3103 4.5193 1.7851
H10 3.3566 2.0507 4.0017 2.8627 4.4429 1.0161 4.5193 5.3519 1.7851
Maximum atom distance is 5.3519Å 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 121.904 C1 C2 N6 114.554
C2 C1 S3 121.904 C2 C1 N5 114.554
S3 C1 N5 123.543 S4 C2 N6 123.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.219 C1 N5 H8 120.116
C2 N6 H9 118.219 C2 N6 H10 120.116
H7 N5 H8 121.665 H9 N6 H10 121.665

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