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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBE/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1326 0.6776 0.0000   -0.0046 0.1325 0.6776
N2 -0.0363 1.6922 0.0000   0.0012 -0.0363 1.6922
N3 -0.0363 -1.5582 0.0000   0.0012 -0.0363 -1.5582
H4 0.4469 2.0718 0.8163   0.8005 0.4747 2.0718
H5 0.4469 2.0718 -0.8163   -0.8312 0.4186 2.0718
H6 -1.0578 -1.5857 0.0000   0.0364 -1.0571 -1.5857
H7 0.2698 -2.0868 -0.8188   -0.8276 0.2414 -2.0868
H8 0.2698 -2.0868 0.8188   0.8090 0.2978 -2.0868
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0286 2.2422 1.6459 1.6459 2.5572 2.8864 2.8864
N2 1.0286 3.2505 1.0218 1.0218 3.4334 3.8788 3.8788
N3 2.2422 3.2505 3.7520 3.7520 1.0218 1.0215 1.0215
H4 1.6459 1.0218 3.7520 1.6327 4.0383 4.4720 4.1624
H5 1.6459 1.0218 3.7520 1.6327 4.0383 4.1624 4.4720
H6 2.5572 3.4334 1.0218 4.0383 4.0383 1.6382 1.6382
H7 2.8864 3.8788 1.0215 4.4720 4.1624 1.6382 1.6376
H8 2.8864 3.8788 1.0215 4.1624 4.4720 1.6382 1.6376
Maximum atom distance is 4.4720Å 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 106.786 H1 N2 H5 106.786
H1 H3 N6 95.859 H1 H3 H7 119.563
H1 H3 H8 119.563 N2 H1 H3 166.229
H4 N2 H5 106.062 N6 H3 H7 106.595
N6 H3 H8 106.595 H7 H3 H8 106.559

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