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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

PBEPBE/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0039 0.6098 0.0451   0.6098 0.0451 -0.0045
C2 -0.0039 -0.6098 0.0451   -0.6098 0.0451 0.0045
N3 -0.0039 1.9610 -0.0794   1.9607 -0.0794 -0.0310
N4 0.0039 -1.9610 -0.0794   -1.9607 -0.0794 0.0310
H5 -0.3371 2.4717 0.7358   2.4668 0.7358 -0.3712
H6 0.8516 2.3701 -0.4505   2.3817 -0.4505 0.8188
H7 0.3371 -2.4717 0.7358   -2.4668 0.7358 0.3712
H8 -0.8516 -2.3701 -0.4505   -2.3817 -0.4505 -0.8188
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2197 1.3569 2.5738 2.0150 2.0157 3.1755 3.1397
C2 1.2197 2.5738 1.3569 3.1755 3.1397 2.0150 2.0157
N3 1.3569 2.5738 3.9220 1.0181 1.0184 4.5199 4.4289
N4 2.5738 1.3569 3.9220 4.5199 4.4289 1.0181 1.0184
H5 2.0150 3.1755 1.0181 4.5199 1.6825 4.9892 5.0116
H6 2.0157 3.1397 1.0184 4.4289 1.6825 5.0116 5.0370
H7 3.1755 2.0150 4.5199 1.0181 4.9892 5.0116 1.6825
H8 3.1397 2.0157 4.4289 1.0184 5.0116 5.0370 1.6825
Maximum atom distance is 5.0370Å 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 174.688 C2 C1 N3 174.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.335 C1 N3 H6 115.384
C2 N4 H7 115.335 C2 N4 H8 115.384
H5 N3 H6 111.421 H7 N4 H8 111.421

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