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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

CCSD(T)/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0449 0.7667 0.0000   0.6772 0.3623 0.0000
C2 0.0449 -0.7667 0.0000   -0.6772 -0.3623 0.0000
S3 1.3016 1.7527 0.0000   0.8142 2.0256 0.0000
S4 -1.3016 -1.7527 0.0000   -0.8142 -2.0256 0.0000
N5 -1.3016 1.2231 0.0000   1.7229 -0.4707 0.0000
N6 1.3016 -1.2231 0.0000   -1.7229 0.4707 0.0000
H7 -2.0760 0.5612 0.0000   1.5633 -1.4767 0.0000
H8 -1.4682 2.2229 0.0000   2.6625 -0.0902 0.0000
H9 2.0760 -0.5612 0.0000   -1.5633 1.4767 0.0000
H10 1.4682 -2.2229 0.0000   -2.6625 0.0902 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5361 1.6689 2.8155 1.3370 2.4026 2.0414 2.0362 2.5024 3.3508
C2 1.5361 2.8155 1.6689 2.4026 1.3370 2.5024 3.3508 2.0414 2.0362
S3 1.6689 2.8155 4.3663 2.6565 2.9758 3.5816 2.8095 2.4401 3.9791
S4 2.8155 1.6689 4.3663 2.9758 2.6565 2.4401 3.9791 3.5816 2.8095
N5 1.3370 2.4026 2.6565 2.9758 3.5721 1.0187 1.0136 3.8199 4.4212
N6 2.4026 1.3370 2.9758 2.6565 3.5721 3.8199 4.4212 1.0187 1.0136
H7 2.0414 2.5024 3.5816 2.4401 1.0187 3.8199 1.7693 4.3010 4.5070
H8 2.0362 3.3508 2.8095 3.9791 1.0136 4.4212 1.7693 4.5070 5.3281
H9 2.5024 2.0414 2.4401 3.5816 3.8199 1.0187 4.3010 4.5070 1.7693
H10 3.3508 2.0362 3.9791 2.8095 4.4212 1.0136 4.5070 5.3281 1.7693
Maximum atom distance is 5.3281Å 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 122.858 C1 C2 N6 113.311
C2 C1 S3 122.858 C2 C1 N5 113.311
S3 C1 N5 123.831 S4 C2 N6 123.831
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.525 C1 N5 H8 119.418
C2 N6 H9 119.525 C2 N6 H10 119.418
H7 N5 H8 121.057 H9 N6 H10 121.057

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