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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYP/cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1687 0.6943 0.0000   0.6985 0.0000 0.1505
N2 -0.0266 1.6838 0.0000   1.6825 0.0000 -0.0707
N3 -0.0266 -1.5950 0.0000   -1.5951 0.0000 0.0153
H4 0.3364 2.1295 0.8216   2.1376 0.8216 0.2804
H5 0.3364 2.1295 -0.8216   2.1376 -0.8216 0.2804
H6 -1.0198 -1.4422 0.0000   -1.4685 0.0000 -0.9817
H7 0.2751 -2.0665 -0.8338   -2.0585 -0.8338 0.3292
H8 0.2751 -2.0665 0.8338   -2.0585 0.8338 0.3292
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0086 2.2976 1.6623 1.6623 2.4448 2.8858 2.8858
N2 1.0086 3.2788 1.0027 1.0027 3.2800 3.8536 3.8536
N3 2.2976 3.2788 3.8313 3.8313 1.0050 1.0042 1.0042
H4 1.6623 1.0027 3.8313 1.6432 3.9079 4.5111 4.1964
H5 1.6623 1.0027 3.8313 1.6432 3.9079 4.1964 4.5111
H6 2.4448 3.2800 1.0050 3.9079 3.9079 1.6618 1.6618
H7 2.8858 3.8536 1.0042 4.5111 4.1964 1.6618 1.6676
H8 2.8858 3.8536 1.0042 4.1964 4.5111 1.6618 1.6676
Maximum atom distance is 4.5111Å 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 111.471 H1 N2 H5 111.471
H1 H3 N6 86.132 H1 H3 H7 116.248
H1 H3 H8 116.248 N2 H1 H3 163.958
H4 N2 H5 110.046 N6 H3 H7 111.608
N6 H3 H8 111.608 H7 H3 H8 112.255

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