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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

MP2/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0057 0.6159 0.0376   0.6156 0.0376 -0.0210
C2 -0.0057 -0.6159 0.0376   -0.6156 0.0376 0.0210
N3 -0.0057 1.9805 -0.0760   1.9784 -0.0760 -0.0914
N4 0.0057 -1.9805 -0.0760   -1.9784 -0.0760 0.0914
H5 -0.3326 2.4755 0.7475   2.4588 0.7475 -0.4394
H6 0.8498 2.3871 -0.4410   2.4216 -0.4410 0.7457
H7 0.3326 -2.4755 0.7475   -2.4588 0.7475 0.4394
H8 -0.8498 -2.3871 -0.4410   -2.4216 -0.4410 -0.7457
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2319 1.3694 2.5989 2.0191 2.0196 3.1887 3.1590
C2 1.2319 2.5989 1.3694 3.1887 3.1590 2.0191 2.0196
N3 1.3694 2.5989 3.9610 1.0150 1.0151 4.5441 4.4634
N4 2.5989 1.3694 3.9610 4.5441 4.4634 1.0150 1.0151
H5 2.0191 3.1887 1.0150 4.5441 1.6788 4.9955 5.0324
H6 2.0196 3.1590 1.0151 4.4634 1.6788 5.0324 5.0678
H7 3.1887 2.0191 4.5441 1.0150 4.9955 5.0324 1.6788
H8 3.1590 2.0196 4.4634 1.0151 5.0324 5.0678 1.6788
Maximum atom distance is 5.0678Å 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 175.134 C2 C1 N3 175.134
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.922 C1 N3 H6 114.960
C2 N4 H7 114.922 C2 N4 H8 114.960
H5 N3 H6 111.577 H7 N4 H8 111.577

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