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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBE_cp_opt/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2615 0.6656 0.0000   -0.0067 0.2614 0.6656
N2 -0.0252 1.6555 0.0000   0.0006 -0.0252 1.6555
N3 -0.0252 -1.5519 0.0000   0.0006 -0.0252 -1.5519
H4 0.3904 2.1011 0.8225   0.8122 0.4115 2.1011
H5 0.3904 2.1011 -0.8225   -0.8323 0.3690 2.1011
H6 -1.0276 -1.3422 0.0000   0.0265 -1.0272 -1.3422
H7 0.1688 -2.1256 -0.8249   -0.8290 0.1475 -2.1256
H8 0.1688 -2.1256 0.8249   0.8203 0.1901 -2.1256
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0305 2.2359 1.6594 1.6594 2.3860 2.9121 2.9121
N2 1.0305 3.2074 1.0236 1.0236 3.1609 3.8750 3.8750
N3 2.2359 3.2074 3.7674 3.7674 1.0241 1.0234 1.0234
H4 1.6594 1.0236 3.7674 1.6451 3.8136 4.5418 4.2325
H5 1.6594 1.0236 3.7674 1.6451 3.8136 4.2325 4.5418
H6 2.3860 3.1609 1.0241 3.8136 3.8136 1.6510 1.6510
H7 2.9121 3.8750 1.0234 4.5418 4.2325 1.6510 1.6498
H8 2.9121 3.8750 1.0234 4.2325 4.5418 1.6510 1.6498
Maximum atom distance is 4.5418Å 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 107.769 H1 N2 H5 107.769
H1 H3 N6 85.553 H1 H3 H7 122.124
H1 H3 H8 122.124 N2 H1 H3 156.488
H4 N2 H5 106.947 N6 H3 H7 107.476
N6 H3 H8 107.476 H7 H3 H8 107.423

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