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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBEultrafine_cp_opt/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.0636 -1.5182 0.0000   0.0282 -1.0632 -1.5182
N2 -0.0362 -1.5188 0.0000   0.0010 -0.0362 -1.5188
N3 -0.0362 1.6638 0.0000   0.0010 -0.0362 1.6638
H4 0.2363 -2.0779 0.8173   0.8107 0.2579 -2.0779
H5 0.2363 -2.0779 -0.8173   -0.8232 0.2146 -2.0779
H6 0.1144 0.6383 0.0000   -0.0030 0.1144 0.6383
H7 0.4917 2.0103 -0.8117   -0.8245 0.4700 2.0103
H8 0.4917 2.0103 0.8117   0.7984 0.5131 2.0103
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0274 3.3437 1.6343 1.6343 2.4572 3.9406 3.9406
N2 1.0274 3.1826 1.0271 1.0271 2.1623 3.6595 3.6595
N3 3.3437 3.1826 3.8396 3.8396 1.0365 1.0284 1.0284
H4 1.6343 1.0271 3.8396 1.6345 2.8391 4.4083 4.0963
H5 1.6343 1.0271 3.8396 1.6345 2.8391 4.0963 4.4083
H6 2.4572 2.1623 1.0365 2.8391 2.8391 1.6382 1.6382
H7 3.9406 3.6595 1.0284 4.4083 4.0963 1.6382 1.6234
H8 3.9406 3.6595 1.0284 4.0963 4.4083 1.6382 1.6234
Maximum atom distance is 4.4083Å 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 105.407 H1 N2 H5 105.407
H1 H3 N6 26.251 H1 H3 H7 118.581
H1 H3 H8 118.581 N2 H1 H3 72.140
H4 N2 H5 105.447 N6 H3 H7 104.998
N6 H3 H8 104.998 H7 H3 H8 104.232

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