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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1698 0.6920 0.0000   0.6962 0.0000 0.1519
N2 -0.0260 1.6877 0.0000   1.6865 0.0000 -0.0695
N3 -0.0260 -1.5990 0.0000   -1.5992 0.0000 0.0152
H4 0.3313 2.1397 0.8277   2.1476 0.8277 0.2760
H5 0.3313 2.1397 -0.8277   2.1476 -0.8277 0.2760
H6 -1.0249 -1.4474 0.0000   -1.4733 0.0000 -0.9872
H7 0.2782 -2.0724 -0.8382   -2.0646 -0.8382 0.3315
H8 0.2782 -2.0724 0.8382   -2.0646 0.8382 0.3315
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0147 2.2994 1.6754 1.6754 2.4504 2.8908 2.8908
N2 1.0147 3.2867 1.0085 1.0085 3.2903 3.8644 3.8644
N3 2.2994 3.2867 3.8459 3.8459 1.0104 1.0096 1.0096
H4 1.6754 1.0085 3.8459 1.6553 3.9232 4.5300 4.2125
H5 1.6754 1.0085 3.8459 1.6553 3.9232 4.2125 4.5300
H6 2.4504 3.2903 1.0104 3.9232 3.9232 1.6707 1.6707
H7 2.8908 3.8644 1.0096 4.5300 4.2125 1.6707 1.6764
H8 2.8908 3.8644 1.0096 4.2125 4.5300 1.6707 1.6764
Maximum atom distance is 4.5300Å 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 111.807 H1 N2 H5 111.807
H1 H3 N6 86.251 H1 H3 H7 116.206
H1 H3 H8 116.206 N2 H1 H3 163.993
H4 N2 H5 110.310 N6 H3 H7 111.609
N6 H3 H8 111.609 H7 H3 H8 112.249

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