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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/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0042 0.6086 0.0463   0.0464 -0.0035 0.6086
C2 -0.0042 -0.6086 0.0463   0.0463 0.0048 -0.6086
N3 -0.0042 1.9597 -0.0782   -0.0782 0.0030 1.9597
N4 0.0042 -1.9597 -0.0782   -0.0781 -0.0053 -1.9597
H5 -0.3474 2.4740 0.7286   0.7234 0.3582 2.4740
H6 0.8432 2.3723 -0.4596   -0.4470 -0.8500 2.3723
H7 0.3474 -2.4740 0.7286   0.7337 -0.3366 -2.4740
H8 -0.8432 -2.3723 -0.4596   -0.4720 0.8363 -2.3723
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2171 1.3569 2.5712 2.0172 2.0176 3.1757 3.1400
C2 1.2171 2.5712 1.3569 3.1757 3.1400 2.0172 2.0176
N3 1.3569 2.5712 3.9194 1.0165 1.0167 4.5201 4.4290
N4 2.5712 1.3569 3.9194 4.5201 4.4290 1.0165 1.0167
H5 2.0172 3.1757 1.0165 4.5201 1.6852 4.9965 5.0144
H6 2.0176 3.1400 1.0167 4.4290 1.6852 5.0144 5.0354
H7 3.1757 2.0172 4.5201 1.0165 4.9965 5.0144 1.6852
H8 3.1400 2.0176 4.4290 1.0167 5.0144 5.0354 1.6852
Maximum atom distance is 5.0354Å 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 174.683 C2 C1 N3 174.683
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.660 C1 N3 H6 115.685
C2 N4 H7 115.660 C2 N4 H8 115.685
H5 N3 H6 111.954 H7 N4 H8 111.954

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