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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYPultrafine_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 0.1605 0.7189 0.0000   -0.0041 0.1604 0.7189
N2 -0.0327 1.7181 0.0000   0.0008 -0.0327 1.7181
N3 -0.0327 -1.5953 0.0000   0.0008 -0.0327 -1.5953
H4 0.4194 2.1176 0.8140   0.8030 0.4400 2.1176
H5 0.4194 2.1176 -0.8140   -0.8244 0.3986 2.1176
H6 -1.0458 -1.5645 0.0000   0.0267 -1.0455 -1.5645
H7 0.2522 -2.1246 -0.8157   -0.8218 0.2313 -2.1246
H8 0.2522 -2.1246 0.8157   0.8090 0.2729 -2.1246
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0178 2.3222 1.6389 1.6389 2.5824 2.9596 2.9596
N2 1.0178 3.3134 1.0132 1.0132 3.4354 3.9387 3.9387
N3 2.3222 3.3134 3.8278 3.8278 1.0136 1.0132 1.0132
H4 1.6389 1.0132 3.8278 1.6279 4.0456 4.5475 4.2455
H5 1.6389 1.0132 3.8278 1.6279 4.0456 4.2455 4.5475
H6 2.5824 3.4354 1.0136 4.0456 4.0456 1.6321 1.6321
H7 2.9596 3.9387 1.0132 4.5475 4.2455 1.6321 1.6314
H8 2.9596 3.9387 1.0132 4.2455 4.5475 1.6321 1.6314
Maximum atom distance is 4.5475Å 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 107.600 H1 N2 H5 107.600
H1 H3 N6 93.029 H1 H3 H7 119.814
H1 H3 H8 119.814 N2 H1 H3 164.284
H4 N2 H5 106.909 N6 H3 H7 107.272
N6 H3 H8 107.272 H7 H3 H8 107.226

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