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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1692 0.6950 0.0000   0.6991 0.0000 0.1515
N2 -0.0260 1.6858 0.0000   1.6846 0.0000 -0.0688
N3 -0.0260 -1.5975 0.0000   -1.5977 0.0000 0.0145
H4 0.3307 2.1350 0.8238   2.1427 0.8238 0.2764
H5 0.3307 2.1350 -0.8238   2.1427 -0.8238 0.2764
H6 -1.0203 -1.4456 0.0000   -1.4711 0.0000 -0.9833
H7 0.2770 -2.0687 -0.8345   -2.0610 -0.8345 0.3294
H8 0.2770 -2.0687 0.8345   -2.0610 0.8345 0.3294
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0099 2.3008 1.6668 1.6668 2.4489 2.8890 2.8890
N2 1.0099 3.2833 1.0038 1.0038 3.2855 3.8581 3.8581
N3 2.3008 3.2833 3.8389 3.8389 1.0058 1.0051 1.0051
H4 1.6668 1.0038 3.8389 1.6476 3.9147 4.5193 4.2041
H5 1.6668 1.0038 3.8389 1.6476 3.9147 4.2041 4.5193
H6 2.4489 3.2855 1.0058 3.9147 3.9147 1.6636 1.6636
H7 2.8890 3.8581 1.0051 4.5193 4.2041 1.6636 1.6690
H8 2.8890 3.8581 1.0051 4.2041 4.5193 1.6636 1.6690
Maximum atom distance is 4.5193Å 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 111.735 H1 N2 H5 111.735
H1 H3 N6 86.182 H1 H3 H7 116.204
H1 H3 H8 116.204 N2 H1 H3 163.986
H4 N2 H5 110.306 N6 H3 H7 111.640
N6 H3 H8 111.640 H7 H3 H8 112.252

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