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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B3LYP/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0077 0.6138 0.0016   0.6138 0.0078 0.0016
C2 -0.0077 -0.6138 0.0016   -0.6138 -0.0078 0.0016
N3 -0.0077 1.9908 -0.0397   1.9908 -0.0073 -0.0397
N4 0.0077 -1.9908 -0.0397   -1.9908 0.0073 -0.0397
H5 -0.4146 2.4941 0.7441   2.4942 -0.4141 0.7441
H6 0.7770 2.4682 -0.4755   2.4681 0.7775 -0.4755
H7 0.4146 -2.4941 0.7441   -2.4942 0.4141 0.7441
H8 -0.7770 -2.4682 -0.4755   -2.4681 -0.7775 -0.4755
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2278 1.3776 2.6049 2.0652 2.0636 3.2212 3.2160
C2 1.2278 2.6049 1.3776 3.2212 3.2160 2.0652 2.0636
N3 1.3776 2.6049 3.9816 1.0165 1.0167 4.5724 4.5458
N4 2.6049 1.3776 3.9816 4.5724 4.5458 1.0165 1.0167
H5 2.0652 3.2212 1.0165 4.5724 1.7053 5.0566 5.1229
H6 2.0636 3.2160 1.0167 4.5458 1.7053 5.1229 5.1753
H7 3.2212 2.0652 4.5724 1.0165 5.0566 5.1229 1.7053
H8 3.2160 2.0636 4.5458 1.0167 5.1229 5.1753 1.7053
Maximum atom distance is 5.1753Å 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 177.809 C2 C1 N3 177.809
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 118.439 C1 N3 H6 118.271
C2 N4 H7 118.439 C2 N4 H8 118.271
H5 N3 H6 114.012 H7 N4 H8 114.012

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