return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYPultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1696 0.6887 0.0000   0.6927 0.0000 0.1526
N2 -0.0259 1.6805 0.0000   1.6793 0.0000 -0.0670
N3 -0.0259 -1.5933 0.0000   -1.5934 0.0000 0.0132
H4 0.3270 2.1316 0.8252   2.1390 0.8252 0.2748
H5 0.3270 2.1316 -0.8252   2.1390 -0.8252 0.2748
H6 -1.0206 -1.4377 0.0000   -1.4623 0.0000 -0.9851
H7 0.2795 -2.0624 -0.8359   -2.0549 -0.8359 0.3299
H8 0.2795 -2.0624 0.8359   -2.0549 0.8359 0.3299
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0108 2.2903 1.6697 1.6697 2.4368 2.8774 2.8774
N2 1.0108 3.2738 1.0045 1.0045 3.2730 3.8472 3.8472
N3 2.2903 3.2738 3.8315 3.8315 1.0068 1.0060 1.0060
H4 1.6697 1.0045 3.8315 1.6505 3.9035 4.5112 4.1943
H5 1.6697 1.0045 3.8315 1.6505 3.9035 4.1943 4.5112
H6 2.4368 3.2730 1.0068 3.9035 3.9035 1.6670 1.6670
H7 2.8774 3.8472 1.0060 4.5112 4.1943 1.6670 1.6718
H8 2.8774 3.8472 1.0060 4.1943 4.5112 1.6670 1.6718
Maximum atom distance is 4.5112Å 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 111.883 H1 N2 H5 111.883
H1 H3 N6 86.006 H1 H3 H7 116.022
H1 H3 H8 116.022 N2 H1 H3 163.959
H4 N2 H5 110.475 N6 H3 H7 111.833
N6 H3 H8 111.833 H7 H3 H8 112.388

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