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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=FULL/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0470 0.7757 0.0000   0.6861 0.3650 0.0000
C2 0.0470 -0.7757 0.0000   -0.6861 -0.3650 0.0000
S3 1.3085 1.7453 0.0000   0.8051 2.0273 0.0000
S4 -1.3085 -1.7453 0.0000   -0.8051 -2.0273 0.0000
N5 -1.3085 1.2305 0.0000   1.7327 -0.4735 0.0000
N6 1.3085 -1.2305 0.0000   -1.7327 0.4735 0.0000
H7 -2.0776 0.5560 0.0000   1.5591 -1.4815 0.0000
H8 -1.4824 2.2312 0.0000   2.6769 -0.0992 0.0000
H9 2.0776 -0.5560 0.0000   -1.5591 1.4815 0.0000
H10 1.4824 -2.2312 0.0000   -2.6769 0.0992 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5543 1.6665 2.8190 1.3410 2.4212 2.0425 2.0442 2.5075 3.3735
C2 1.5543 2.8190 1.6665 2.4212 1.3410 2.5075 3.3735 2.0425 2.0442
S3 1.6665 2.8190 4.3627 2.6672 2.9757 3.5889 2.8329 2.4264 3.9802
S4 2.8190 1.6665 4.3627 2.9757 2.6672 2.4264 3.9802 3.5889 2.8329
N5 1.3410 2.4212 2.6672 2.9757 3.5924 1.0229 1.0157 3.8285 4.4466
N6 2.4212 1.3410 2.9757 2.6672 3.5924 3.8285 4.4466 1.0229 1.0157
H7 2.0425 2.5075 3.5889 2.4264 1.0229 3.8285 1.7778 4.3015 4.5213
H8 2.0442 3.3735 2.8329 3.9802 1.0157 4.4466 1.7778 4.5213 5.3574
H9 2.5075 2.0425 2.4264 3.5889 3.8285 1.0229 4.3015 4.5213 1.7778
H10 3.3735 2.0442 3.9802 2.8329 4.4466 1.0157 4.5213 5.3574 1.7778
Maximum atom distance is 5.3574Å 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 122.109 C1 C2 N6 113.286
C2 C1 S3 122.109 C2 C1 N5 113.286
S3 C1 N5 124.604 S4 C2 N6 124.604
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.928 C1 N5 H8 119.677
C2 N6 H9 118.928 C2 N6 H10 119.677
H7 N5 H8 121.395 H9 N6 H10 121.395

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