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

PBEPBEultrafine_cp/6-31G*


Point group is C2h
Atom Internal
x (Å) y (Å) z (Å)
H1 0.6729 0.7412 0.0000
N2 0.0000 1.5210 0.0000
N3 0.0000 -1.5210 0.0000
H4 0.2389 2.0963 0.8167
H5 0.2389 2.0963 -0.8167
H6 -0.6729 -0.7412 0.0000
H7 -0.2389 -2.0963 -0.8167
H8 -0.2389 -2.0963 0.8167
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0300 2.3601 1.6406 1.6406 2.0022 3.0903 3.0903
N2 1.0300 3.0420 1.0272 1.0272 2.3601 3.7160 3.7160
N3 2.3601 3.0420 3.7160 3.7160 1.0300 1.0272 1.0272
H4 1.6406 1.0272 3.7160 1.6335 3.0903 4.5248 4.2197
H5 1.6406 1.0272 3.7160 1.6335 3.0903 4.2197 4.5248
H6 2.0022 2.3601 1.0300 3.0903 3.0903 1.6406 1.6406
H7 3.0903 3.7160 1.0272 4.5248 4.2197 1.6406 1.6335
H8 3.0903 3.7160 1.0272 4.2197 4.5248 1.6406 1.6335
Maximum atom distance is 4.5248Å 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

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