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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

BLYP/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0699 0.7604 0.0000   0.6862 0.3350 0.0000
C2 0.0699 -0.7604 0.0000   -0.6862 -0.3350 0.0000
S3 1.3317 1.7891 0.0000   0.8378 2.0670 0.0000
S4 -1.3317 -1.7891 0.0000   -0.8378 -2.0670 0.0000
N5 -1.3317 1.2145 0.0000   1.7293 -0.5077 0.0000
N6 1.3317 -1.2145 0.0000   -1.7293 0.5077 0.0000
H7 -2.0997 0.5190 0.0000   1.5336 -1.5251 0.0000
H8 -1.5133 2.2217 0.0000   2.6844 -0.1400 0.0000
H9 2.0997 -0.5190 0.0000   -1.5336 1.5251 0.0000
H10 1.5133 -2.2217 0.0000   -2.6844 0.1400 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5271 1.7386 2.8446 1.3410 2.4217 2.0441 2.0539 2.5187 3.3762
C2 1.5271 2.8446 1.7386 2.4217 1.3410 2.5187 3.3762 2.0441 2.0539
S3 1.7386 2.8446 4.4605 2.7246 3.0036 3.6589 2.8776 2.4325 4.0148
S4 2.8446 1.7386 4.4605 3.0036 2.7246 2.4325 4.0148 3.6589 2.8776
N5 1.3410 2.4217 2.7246 3.0036 3.6046 1.0361 1.0234 3.8444 4.4610
N6 2.4217 1.3410 3.0036 2.7246 3.6046 3.8444 4.4610 1.0361 1.0234
H7 2.0441 2.5187 3.6589 2.4325 1.0361 3.8444 1.8008 4.3257 4.5348
H8 2.0539 3.3762 2.8776 4.0148 1.0234 4.4610 1.8008 4.5348 5.3761
H9 2.5187 2.0441 2.4325 3.6589 3.8444 1.0361 4.3257 4.5348 1.8008
H10 3.3762 2.0539 4.0148 2.8776 4.4610 1.0234 4.5348 5.3761 1.8008
Maximum atom distance is 5.3761Å 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 121.026 C1 C2 N6 115.045
C2 C1 S3 121.026 C2 C1 N5 115.045
S3 C1 N5 123.929 S4 C2 N6 123.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.041 C1 N5 H8 120.014
C2 N6 H9 118.041 C2 N6 H10 120.014
H7 N5 H8 121.945 H9 N6 H10 121.945

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