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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

B97D3/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0467 0.7659 0.0000   0.6737 0.3673 0.0000
C2 0.0467 -0.7659 0.0000   -0.6737 -0.3673 0.0000
S3 1.3059 1.7507 0.0000   0.7895 2.0365 0.0000
S4 -1.3059 -1.7507 0.0000   -0.7895 -2.0365 0.0000
N5 -1.3059 1.2253 0.0000   1.7318 -0.4555 0.0000
N6 1.3059 -1.2253 0.0000   -1.7318 0.4555 0.0000
H7 -2.0701 0.5477 0.0000   1.5637 -1.4629 0.0000
H8 -1.4775 2.2216 0.0000   2.6671 -0.0716 0.0000
H9 2.0701 -0.5477 0.0000   -1.5637 1.4629 0.0000
H10 1.4775 -2.2216 0.0000   -2.6671 0.0716 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5346 1.6731 2.8141 1.3404 2.4071 2.0352 2.0411 2.4912 3.3538
C2 1.5346 2.8141 1.6731 2.4071 1.3404 2.4912 3.3538 2.0352 2.0411
S3 1.6731 2.8141 4.3683 2.6642 2.9760 3.5840 2.8229 2.4221 3.9760
S4 2.8141 1.6731 4.3683 2.9760 2.6642 2.4221 3.9760 3.5840 2.8229
N5 1.3404 2.4071 2.6642 2.9760 3.5814 1.0213 1.0110 3.8133 4.4303
N6 2.4071 1.3404 2.9760 2.6642 3.5814 3.8133 4.4303 1.0213 1.0110
H7 2.0352 2.4912 3.5840 2.4221 1.0213 3.8133 1.7757 4.2827 4.5005
H8 2.0411 3.3538 2.8229 3.9760 1.0110 4.4303 1.7757 4.5005 5.3360
H9 2.4912 2.0352 2.4221 3.5840 3.8133 1.0213 4.2827 4.5005 1.7757
H10 3.3538 2.0411 3.9760 2.8229 4.4303 1.0110 4.5005 5.3360 1.7757
Maximum atom distance is 5.3360Å 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 122.335 C1 C2 N6 113.690
C2 C1 S3 122.335 C2 C1 N5 113.690
S3 C1 N5 123.974 S4 C2 N6 123.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.124 C1 N5 H8 119.862
C2 N6 H9 118.124 C2 N6 H10 119.862
H7 N5 H8 122.013 H9 N6 H10 122.013

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