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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/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0458 0.7568 0.0000   0.6668 0.3610 0.0000
C2 0.0458 -0.7568 0.0000   -0.6668 -0.3610 0.0000
S3 1.2944 1.7182 0.0000   0.7749 2.0068 0.0000
S4 -1.2944 -1.7182 0.0000   -0.7749 -2.0068 0.0000
N5 -1.2944 1.2004 0.0000   1.7031 -0.4647 0.0000
N6 1.2944 -1.2004 0.0000   -1.7031 0.4647 0.0000
H7 -2.0361 0.5116 0.0000   1.5102 -1.4584 0.0000
H8 -1.4733 2.1874 0.0000   2.6356 -0.0950 0.0000
H9 2.0361 -0.5116 0.0000   -1.5102 1.4584 0.0000
H10 1.4733 -2.1874 0.0000   -2.6356 0.0950 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5164 1.6494 2.7721 1.3250 2.3721 2.0053 2.0210 2.4379 3.3131
C2 1.5164 2.7721 1.6494 2.3721 1.3250 2.4379 3.3131 2.0053 2.0210
S3 1.6494 2.7721 4.3024 2.6401 2.9186 3.5423 2.8072 2.3499 3.9098
S4 2.7721 1.6494 4.3024 2.9186 2.6401 2.3499 3.9098 3.5423 2.8072
N5 1.3250 2.3721 2.6401 2.9186 3.5307 1.0122 1.0031 3.7447 4.3746
N6 2.3721 1.3250 2.9186 2.6401 3.5307 3.7447 4.3746 1.0122 1.0031
H7 2.0053 2.4379 3.5423 2.3499 1.0122 3.7447 1.7679 4.1988 4.4272
H8 2.0210 3.3131 2.8072 3.9098 1.0031 4.3746 1.7679 4.4272 5.2746
H9 2.4379 2.0053 2.3499 3.5423 3.7447 1.0122 4.1988 4.4272 1.7679
H10 3.3131 2.0210 3.9098 2.8072 4.3746 1.0031 4.4272 5.2746 1.7679
Maximum atom distance is 5.2746Å 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 122.188 C1 C2 N6 113.023
C2 C1 S3 122.188 C2 C1 N5 113.023
S3 C1 N5 124.789 S4 C2 N6 124.789
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.560 C1 N5 H8 119.830
C2 N6 H9 117.560 C2 N6 H10 119.830
H7 N5 H8 122.610 H9 N6 H10 122.610

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