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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBE_cp_opt/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1499 0.6830 0.0000   0.6868 0.0000 0.1316
N2 -0.0357 1.6946 0.0000   1.6931 0.0000 -0.0807
N3 -0.0357 -1.5627 0.0000   -1.5631 0.0000 0.0059
H4 0.4427 2.0814 0.8161   2.0924 0.8161 0.3872
H5 0.4427 2.0814 -0.8161   2.0924 -0.8161 0.3872
H6 -1.0576 -1.5743 0.0000   -1.6019 0.0000 -1.0154
H7 0.2608 -2.0976 -0.8185   -2.0899 -0.8185 0.3165
H8 0.2608 -2.0976 0.8185   -2.0899 0.8185 0.3165
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0285 2.2534 1.6453 1.6453 2.5600 2.9007 2.9007
N2 1.0285 3.2573 1.0219 1.0219 3.4250 3.8908 3.8908
N3 2.2534 3.2573 3.7649 3.7649 1.0220 1.0217 1.0217
H4 1.6453 1.0219 3.7649 1.6321 4.0350 4.4909 4.1829
H5 1.6453 1.0219 3.7649 1.6321 4.0350 4.1829 4.4909
H6 2.5600 3.4250 1.0220 4.0350 4.0350 1.6377 1.6377
H7 2.9007 3.8908 1.0217 4.4909 4.1829 1.6377 1.6370
H8 2.9007 3.8908 1.0217 4.1829 4.4909 1.6377 1.6370
Maximum atom distance is 4.4909Å between atoms H4 and H7.
picture of Ammonia Dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 H4 106.727 H1 N2 H5 106.727
H1 H3 N6 95.372 H1 H3 H7 119.856
H1 H3 H8 119.856 N2 H1 H3 164.885
H4 N2 H5 105.983 N6 H3 H7 106.510
N6 H3 H8 106.510 H7 H3 H8 106.474

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