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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYPultrafine_cp_opt/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1026 0.6741 0.0000   -0.0026 0.1025 0.6741
N2 -0.0354 1.6903 0.0000   0.0009 -0.0353 1.6903
N3 -0.0354 -1.5496 0.0000   0.0009 -0.0353 -1.5496
H4 0.4766 2.0406 0.8099   0.7978 0.4966 2.0406
H5 0.4766 2.0406 -0.8099   -0.8215 0.4563 2.0406
H6 -1.0549 -1.5523 0.0000   0.0263 -1.0546 -1.5523
H7 0.2470 -2.0940 -0.8142   -0.8201 0.2267 -2.0940
H8 0.2470 -2.0940 0.8142   0.8078 0.2672 -2.0940
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0255 2.2280 1.6319 1.6319 2.5093 2.8890 2.8890
N2 1.0255 3.2400 1.0201 1.0201 3.3991 3.8812 3.8812
N3 2.2280 3.2400 3.7159 3.7159 1.0195 1.0193 1.0193
H4 1.6319 1.0201 3.7159 1.6198 3.9888 4.4481 4.1410
H5 1.6319 1.0201 3.7159 1.6198 3.9888 4.1410 4.4481
H6 2.5093 3.3991 1.0195 3.9888 3.9888 1.6283 1.6283
H7 2.8890 3.8812 1.0193 4.4481 4.1410 1.6283 1.6283
H8 2.8890 3.8812 1.0193 4.1410 4.4481 1.6283 1.6283
Maximum atom distance is 4.4481Å 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 105.829 H1 N2 H5 105.829
H1 H3 N6 93.699 H1 H3 H7 121.058
H1 H3 H8 121.058 N2 H1 H3 168.723
H4 N2 H5 105.102 N6 H3 H7 106.000
N6 H3 H8 106.000 H7 H3 H8 106.022

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