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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B3LYP/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0048 0.6099 0.0390   0.0389 0.0054 0.6099
C2 -0.0048 -0.6099 0.0390   0.0391 -0.0043 -0.6099
N3 -0.0048 1.9640 -0.0775   -0.0774 -0.0060 1.9640
N4 0.0048 -1.9640 -0.0775   -0.0776 0.0037 -1.9640
H5 -0.3309 2.4633 0.7466   0.7513 -0.3201 2.4633
H6 0.8556 2.3700 -0.4382   -0.4504 0.8492 2.3700
H7 0.3309 -2.4633 0.7466   0.7418 0.3415 -2.4633
H8 -0.8556 -2.3700 -0.4382   -0.4259 -0.8618 -2.3700
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2199 1.3591 2.5765 2.0120 2.0123 3.1704 3.1381
C2 1.2199 2.5765 1.3591 3.1704 3.1381 2.0120 2.0123
N3 1.3591 2.5765 3.9279 1.0172 1.0175 4.5158 4.4314
N4 2.5765 1.3591 3.9279 4.5158 4.4314 1.0172 1.0175
H5 2.0120 3.1704 1.0172 4.5158 1.6793 4.9708 5.0039
H6 2.0123 3.1381 1.0175 4.4314 1.6793 5.0039 5.0394
H7 3.1704 2.0120 4.5158 1.0172 4.9708 5.0039 1.6793
H8 3.1381 2.0123 4.4314 1.0175 5.0039 5.0394 1.6793
Maximum atom distance is 5.0394Å 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 175.006 C2 C1 N3 175.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.951 C1 N3 H6 114.956
C2 N4 H7 114.951 C2 N4 H8 114.956
H5 N3 H6 111.243 H7 N4 H8 111.243

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