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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBEultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1702 0.6862 0.0000   0.6905 0.0000 0.1519
N2 -0.0264 1.6850 0.0000   1.6837 0.0000 -0.0712
N3 -0.0264 -1.5961 0.0000   -1.5962 0.0000 0.0161
H4 0.3345 2.1370 0.8293   2.1451 0.8293 0.2776
H5 0.3345 2.1370 -0.8293   2.1451 -0.8293 0.2776
H6 -1.0277 -1.4420 0.0000   -1.4689 0.0000 -0.9890
H7 0.2788 -2.0702 -0.8406   -2.0621 -0.8406 0.3337
H8 0.2788 -2.0702 0.8406   -2.0621 0.8406 0.3337
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0179 2.2908 1.6791 1.6791 2.4422 2.8839 2.8839
N2 1.0179 3.2810 1.0111 1.0111 3.2834 3.8602 3.8602
N3 2.2908 3.2810 3.8410 3.8410 1.0131 1.0122 1.0122
H4 1.6791 1.0111 3.8410 1.6585 3.9182 4.5268 4.2076
H5 1.6791 1.0111 3.8410 1.6585 3.9182 4.2076 4.5268
H6 2.4422 3.2834 1.0131 3.9182 3.9182 1.6757 1.6757
H7 2.8839 3.8602 1.0122 4.5268 4.2076 1.6757 1.6813
H8 2.8839 3.8602 1.0122 4.2076 4.5268 1.6757 1.6813
Maximum atom distance is 4.5268Å 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 111.699 H1 N2 H5 111.699
H1 H3 N6 86.177 H1 H3 H7 116.157
H1 H3 H8 116.157 N2 H1 H3 163.945
H4 N2 H5 110.207 N6 H3 H7 111.665
N6 H3 H8 111.665 H7 H3 H8 112.295

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