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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=FULL/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0496 0.7600 0.0000   0.6733 0.3560 0.0000
C2 0.0496 -0.7600 0.0000   -0.6733 -0.3560 0.0000
S3 1.2918 1.7282 0.0000   0.7951 2.0058 0.0000
S4 -1.2918 -1.7282 0.0000   -0.7951 -2.0058 0.0000
N5 -1.2918 1.2041 0.0000   1.7024 -0.4694 0.0000
N6 1.2918 -1.2041 0.0000   -1.7024 0.4694 0.0000
H7 -2.0416 0.5305 0.0000   1.5216 -1.4609 0.0000
H8 -1.4644 2.1897 0.0000   2.6324 -0.0999 0.0000
H9 2.0416 -0.5305 0.0000   -1.5216 1.4609 0.0000
H10 1.4644 -2.1897 0.0000   -2.6324 0.0999 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5232 1.6544 2.7810 1.3192 2.3784 2.0051 2.0114 2.4573 3.3156
C2 1.5232 2.7810 1.6544 2.3784 1.3192 2.4573 3.3156 2.0051 2.0114
S3 1.6544 2.7810 4.3153 2.6363 2.9323 3.5420 2.7946 2.3799 3.9217
S4 2.7810 1.6544 4.3153 2.9323 2.6363 2.3799 3.9217 3.5420 2.7946
N5 1.3192 2.3784 2.6363 2.9323 3.5319 1.0079 1.0006 3.7577 4.3720
N6 2.3784 1.3192 2.9323 2.6363 3.5319 3.7577 4.3720 1.0079 1.0006
H7 2.0051 2.4573 3.5420 2.3799 1.0079 3.7577 1.7568 4.2187 4.4375
H8 2.0114 3.3156 2.7946 3.9217 1.0006 4.3720 1.7568 4.4375 5.2685
H9 2.4573 2.0051 2.3799 3.5420 3.7577 1.0079 4.2187 4.4375 1.7568
H10 3.3156 2.0114 3.9217 2.7946 4.3720 1.0006 4.4375 5.2685 1.7568
Maximum atom distance is 5.2685Å 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 122.085 C1 C2 N6 113.407
C2 C1 S3 122.085 C2 C1 N5 113.407
S3 C1 N5 124.508 S4 C2 N6 124.508
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.391 C1 N5 H8 119.601
C2 N6 H9 118.391 C2 N6 H10 119.601
H7 N5 H8 122.008 H9 N6 H10 122.008

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