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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/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0039 0.6096 0.0493   0.6096 0.0493 -0.0031
C2 -0.0039 -0.6096 0.0493   -0.6096 0.0493 0.0031
N3 -0.0039 1.9610 -0.0801   1.9608 -0.0801 -0.0264
N4 0.0039 -1.9610 -0.0801   -1.9608 -0.0801 0.0264
H5 -0.3460 2.4799 0.7264   2.4757 0.7264 -0.3744
H6 0.8458 2.3728 -0.4619   2.3823 -0.4619 0.8185
H7 0.3460 -2.4799 0.7264   -2.4757 0.7264 0.3744
H8 -0.8458 -2.3728 -0.4619   -2.3823 -0.4619 -0.8185
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2192 1.3576 2.5739 2.0196 2.0196 3.1813 3.1429
C2 1.2192 2.5739 1.3576 3.1813 3.1429 2.0196 2.0196
N3 1.3576 2.5739 3.9220 1.0182 1.0185 4.5271 4.4313
N4 2.5739 1.3576 3.9220 4.5271 4.4313 1.0182 1.0185
H5 2.0196 3.1813 1.0182 4.5271 1.6864 5.0078 5.0210
H6 2.0196 3.1429 1.0185 4.4313 1.6864 5.0210 5.0380
H7 3.1813 2.0196 4.5271 1.0182 5.0078 5.0210 1.6864
H8 3.1429 2.0196 4.4313 1.0185 5.0210 5.0380 1.6864
Maximum atom distance is 5.0380Å 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 174.485 C2 C1 N3 174.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.701 C1 N3 H6 115.684
C2 N4 H7 115.701 C2 N4 H8 115.684
H5 N3 H6 111.789 H7 N4 H8 111.789

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