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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

MP4/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0427 0.7671 0.0000   0.6709 0.3743 0.0000
C2 0.0427 -0.7671 0.0000   -0.6709 -0.3743 0.0000
S3 1.3037 1.7550 0.0000   0.7852 2.0403 0.0000
S4 -1.3037 -1.7550 0.0000   -0.7852 -2.0403 0.0000
N5 -1.3037 1.2233 0.0000   1.7310 -0.4469 0.0000
N6 1.3037 -1.2233 0.0000   -1.7310 0.4469 0.0000
H7 -2.0767 0.5596 0.0000   1.5839 -1.4551 0.0000
H8 -1.4736 2.2228 0.0000   2.6663 -0.0557 0.0000
H9 2.0767 -0.5596 0.0000   -1.5839 1.4551 0.0000
H10 1.4736 -2.2228 0.0000   -2.6663 0.0557 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5365 1.6700 2.8197 1.3409 2.4029 2.0445 2.0412 2.5004 3.3523
C2 1.5365 2.8197 1.6700 2.4029 1.3409 2.5004 3.3523 2.0445 2.0412
S3 1.6700 2.8197 4.3724 2.6610 2.9783 3.5855 2.8163 2.4403 3.9814
S4 2.8197 1.6700 4.3724 2.9783 2.6610 2.4403 3.9814 3.5855 2.8163
N5 1.3409 2.4029 2.6610 2.9783 3.5754 1.0189 1.0138 3.8217 4.4258
N6 2.4029 1.3409 2.9783 2.6610 3.5754 3.8217 4.4258 1.0189 1.0138
H7 2.0445 2.5004 3.5855 2.4403 1.0189 3.8217 1.7692 4.3016 4.5107
H8 2.0412 3.3523 2.8163 3.9814 1.0138 4.4258 1.7692 4.5107 5.3337
H9 2.5004 2.0445 2.4403 3.5855 3.8217 1.0189 4.3016 4.5107 1.7692
H10 3.3523 2.0412 3.9814 2.8163 4.4258 1.0138 4.5107 5.3337 1.7692
Maximum atom distance is 5.3337Å 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 123.081 C1 C2 N6 113.079
C2 C1 S3 123.081 C2 C1 N5 113.079
S3 C1 N5 123.839 S4 C2 N6 123.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.463 C1 N5 H8 119.538
C2 N6 H9 119.463 C2 N6 H10 119.538
H7 N5 H8 120.999 H9 N6 H10 120.999

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