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

B3LYP/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.6659 0.7762 0.0000   -0.0184 0.6657 0.7762
N2 0.0000 1.5497 0.0000   0.0000 0.0000 1.5497
N3 0.0000 -1.5497 0.0000   0.0000 0.0000 -1.5497
H4 0.2227 2.1217 0.8139   0.8074 0.2451 2.1217
H5 0.2227 2.1217 -0.8139   -0.8197 0.2001 2.1217
H6 -0.6659 -0.7762 0.0000   0.0184 -0.6657 -0.7762
H7 -0.2227 -2.1217 -0.8139   -0.8074 -0.2451 -2.1217
H8 -0.2227 -2.1217 0.8139   0.8197 -0.2001 -2.1217
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0207 2.4194 1.6338 1.6338 2.0454 3.1384 3.1384
N2 1.0207 3.0995 1.0194 1.0194 2.4194 3.7671 3.7671
N3 2.4194 3.0995 3.7671 3.7671 1.0207 1.0194 1.0194
H4 1.6338 1.0194 3.7671 1.6277 3.1384 4.5666 4.2667
H5 1.6338 1.0194 3.7671 1.6277 3.1384 4.2667 4.5666
H6 2.0454 2.4194 1.0207 3.1384 3.1384 1.6338 1.6338
H7 3.1384 3.7671 1.0194 4.5666 4.2667 1.6338 1.6277
H8 3.1384 3.7671 1.0194 4.2667 4.5666 1.6338 1.6277
Maximum atom distance is 4.5666Å 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 106.421 H1 N2 H5 106.421
H1 H3 N6 56.700 H1 H3 H7 126.837
H1 H3 H8 126.837 N2 H1 H3 123.300
H4 N2 H5 105.958 N6 H3 H7 106.421
N6 H3 H8 106.421 H7 H3 H8 105.958

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