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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B2PLYP=FULLultrafine/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0060 0.6085 0.0357   0.6083 0.0357 -0.0163
C2 -0.0060 -0.6085 0.0357   -0.6083 0.0357 0.0163
N3 -0.0060 1.9670 -0.0716   1.9654 -0.0716 -0.0779
N4 0.0060 -1.9670 -0.0716   -1.9654 -0.0716 0.0779
H5 -0.3495 2.4670 0.7367   2.4526 0.7367 -0.4395
H6 0.8338 2.3834 -0.4501   2.4123 -0.4501 0.7461
H7 0.3495 -2.4670 0.7367   -2.4526 0.7367 0.4395
H8 -0.8338 -2.3834 -0.4501   -2.4123 -0.4501 -0.7461
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2170 1.3628 2.5777 2.0179 2.0178 3.1730 3.1452
C2 1.2170 2.5777 1.3628 3.1730 3.1452 2.0179 2.0178
N3 1.3628 2.5777 3.9340 1.0107 1.0109 4.5211 4.4445
N4 2.5777 1.3628 3.9340 4.5211 4.4445 1.0107 1.0109
H5 2.0179 3.1730 1.0107 4.5211 1.6780 4.9833 5.0169
H6 2.0178 3.1452 1.0109 4.4445 1.6780 5.0169 5.0500
H7 3.1730 2.0179 4.5211 1.0107 4.9833 5.0169 1.6780
H8 3.1452 2.0178 4.4445 1.0109 5.0169 5.0500 1.6780
Maximum atom distance is 5.0500Å 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 175.359 C2 C1 N3 175.359
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.672 C1 N3 H6 115.648
C2 N4 H7 115.672 C2 N4 H8 115.648
H5 N3 H6 112.211 H7 N4 H8 112.211

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