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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N

M06-2X/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0018 0.6022 0.0546   0.6022 0.0546 -0.0065
C2 -0.0018 -0.6022 0.0546   -0.6022 0.0546 0.0065
N3 -0.0018 1.9515 -0.0842   1.9513 -0.0842 -0.0286
N4 0.0018 -1.9515 -0.0842   -1.9513 -0.0842 0.0286
H5 -0.3383 2.4645 0.7183   2.4596 0.7183 -0.3721
H6 0.8502 2.3464 -0.4571   2.3578 -0.4571 0.8179
H7 0.3383 -2.4645 0.7183   -2.4596 0.7183 0.3721
H8 -0.8502 -2.3464 -0.4571   -2.3578 -0.4571 -0.8179
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2044 1.3565 2.5575 2.0060 2.0059 3.1556 3.1115
C2 1.2044 2.5575 1.3565 3.1556 3.1115 2.0060 2.0059
N3 1.3565 2.5575 3.9030 1.0101 1.0103 4.5012 4.3967
N4 2.5575 1.3565 3.9030 4.5012 4.3967 1.0101 1.0103
H5 2.0060 3.1556 1.0101 4.5012 1.6757 4.9752 4.9787
H6 2.0059 3.1115 1.0103 4.3967 1.6757 4.9787 4.9913
H7 3.1556 2.0060 4.5012 1.0101 4.9752 4.9787 1.6757
H8 3.1115 2.0059 4.3967 1.0103 4.9787 4.9913 1.6757
Maximum atom distance is 4.9913Å between atoms H6 and H8.
picture of Diaminoacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 174.119 C2 C1 N3 174.119
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.133 C1 N3 H6 115.108
C2 N4 H7 115.133 C2 N4 H8 115.108
H5 N3 H6 112.067 H7 N4 H8 112.067

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