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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

B1B95/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0492 0.7595 0.0000   0.6704 0.3603 0.0000
C2 0.0492 -0.7595 0.0000   -0.6704 -0.3603 0.0000
S3 1.2924 1.7239 0.0000   0.7786 2.0090 0.0000
S4 -1.2924 -1.7239 0.0000   -0.7786 -2.0090 0.0000
N5 -1.2924 1.2004 0.0000   1.7025 -0.4611 0.0000
N6 1.2924 -1.2004 0.0000   -1.7025 0.4611 0.0000
H7 -2.0361 0.5130 0.0000   1.5129 -1.4560 0.0000
H8 -1.4739 2.1859 0.0000   2.6347 -0.0936 0.0000
H9 2.0361 -0.5130 0.0000   -1.5129 1.4560 0.0000
H10 1.4739 -2.1859 0.0000   -2.6347 0.0936 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5221 1.6523 2.7772 1.3191 2.3751 2.0021 2.0161 2.4428 3.3159
C2 1.5221 2.7772 1.6523 2.3751 1.3191 2.4428 3.3159 2.0021 2.0161
S3 1.6523 2.7772 4.3092 2.6373 2.9243 3.5419 2.8046 2.3573 3.9140
S4 2.7772 1.6523 4.3092 2.9243 2.6373 2.3573 3.9140 3.5419 2.8046
N5 1.3191 2.3751 2.6373 2.9243 3.5278 1.0128 1.0020 3.7436 4.3726
N6 2.3751 1.3191 2.9243 2.6373 3.5278 3.7436 4.3726 1.0128 1.0020
H7 2.0021 2.4428 3.5419 2.3573 1.0128 3.7436 1.7649 4.1994 4.4276
H8 2.0161 3.3159 2.8046 3.9140 1.0020 4.3726 1.7649 4.4276 5.2728
H9 2.4428 2.0021 2.3573 3.5419 3.7436 1.0128 4.1994 4.4276 1.7649
H10 3.3159 2.0161 3.9140 2.8046 4.3726 1.0020 4.4276 5.2728 1.7649
Maximum atom distance is 5.2728Å 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 122.007 C1 C2 N6 113.234
C2 C1 S3 122.007 C2 C1 N5 113.234
S3 C1 N5 124.759 S4 C2 N6 124.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.721 C1 N5 H8 119.967
C2 N6 H9 117.721 C2 N6 H10 119.967
H7 N5 H8 122.312 H9 N6 H10 122.312

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