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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

PBEPBEultrafine/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1355 0.6827 0.0000   -0.0043 0.1354 0.6827
N2 -0.0363 1.6966 0.0000   0.0012 -0.0363 1.6966
N3 -0.0363 -1.5627 0.0000   0.0012 -0.0363 -1.5627
H4 0.4458 2.0775 0.8164   0.8017 0.4716 2.0775
H5 0.4458 2.0775 -0.8164   -0.8302 0.4195 2.0775
H6 -1.0578 -1.5912 0.0000   0.0338 -1.0573 -1.5912
H7 0.2696 -2.0918 -0.8186   -0.8268 0.2433 -2.0918
H8 0.2696 -2.0918 0.8186   0.8096 0.2956 -2.0918
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0284 2.2519 1.6457 1.6457 2.5680 2.8958 2.8958
N2 1.0284 3.2593 1.0217 1.0217 3.4428 3.8879 3.8879
N3 2.2519 3.2593 3.7617 3.7617 1.0219 1.0216 1.0216
H4 1.6457 1.0217 3.7617 1.6327 4.0480 4.4819 4.1731
H5 1.6457 1.0217 3.7617 1.6327 4.0480 4.1731 4.4819
H6 2.5680 3.4428 1.0219 4.0480 4.0480 1.6379 1.6379
H7 2.8958 3.8879 1.0216 4.4819 4.1731 1.6379 1.6372
H8 2.8958 3.8879 1.0216 4.1731 4.4819 1.6379 1.6372
Maximum atom distance is 4.4819Å 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 106.783 H1 N2 H5 106.783
H1 H3 N6 95.972 H1 H3 H7 119.576
H1 H3 H8 119.576 N2 H1 H3 166.008
H4 N2 H5 106.067 N6 H3 H7 106.551
N6 H3 H8 106.551 H7 H3 H8 106.512

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