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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBE1PBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1694 0.6883 0.0000   -0.0023 0.1693 0.6883
N2 -0.0263 1.6823 0.0000   0.0004 -0.0263 1.6823
N3 -0.0263 -1.5930 0.0000   0.0004 -0.0263 -1.5930
H4 0.3348 2.1313 0.8253   0.8207 0.3460 2.1313
H5 0.3348 2.1313 -0.8253   -0.8298 0.3236 2.1313
H6 -1.0236 -1.4425 0.0000   0.0139 -1.0235 -1.4425
H7 0.2761 -2.0669 -0.8364   -0.8400 0.2647 -2.0669
H8 0.2761 -2.0669 0.8364   0.8325 0.2874 -2.0669
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0131 2.2896 1.6706 1.6706 2.4421 2.8813 2.8813
N2 1.0131 3.2753 1.0066 1.0066 3.2801 3.8532 3.8532
N3 2.2896 3.2753 3.8317 3.8317 1.0086 1.0077 1.0077
H4 1.6706 1.0066 3.8317 1.6507 3.9114 4.5155 4.1986
H5 1.6706 1.0066 3.8317 1.6507 3.9114 4.1986 4.5155
H6 2.4421 3.2801 1.0086 3.9114 3.9114 1.6669 1.6669
H7 2.8813 3.8532 1.0077 4.5155 4.1986 1.6669 1.6728
H8 2.8813 3.8532 1.0077 4.1986 4.5155 1.6669 1.6728
Maximum atom distance is 4.5155Å 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 111.620 H1 N2 H5 111.620
H1 H3 N6 86.324 H1 H3 H7 116.290
H1 H3 H8 116.290 N2 H1 H3 163.966
H4 N2 H5 110.157 N6 H3 H7 111.518
N6 H3 H8 111.518 H7 H3 H8 112.190

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