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Geometry for NH3NH3 (Ammonia Dimer)

1910171554

B3LYP_cp_opt/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1560 0.7176 0.0000   -0.0040 0.1560 0.7176
N2 -0.0330 1.7176 0.0000   0.0008 -0.0330 1.7176
N3 -0.0330 -1.5940 0.0000   0.0008 -0.0330 -1.5940
H4 0.4209 2.1151 0.8140   0.8030 0.4415 2.1151
H5 0.4209 2.1151 -0.8140   -0.8244 0.4000 2.1151
H6 -1.0463 -1.5697 0.0000   0.0267 -1.0459 -1.5697
H7 0.2552 -2.1215 -0.8157   -0.8219 0.2343 -2.1215
H8 0.2552 -2.1215 0.8157   0.8089 0.2759 -2.1215
Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H1 1.0177 2.3194 1.6388 1.6388 2.5840 2.9556 2.9556
N2 1.0177 3.3117 1.0132 1.0132 3.4399 3.9354 3.9354
N3 2.3194 3.3117 3.8244 3.8244 1.0136 1.0132 1.0132
H4 1.6388 1.0132 3.8244 1.6279 4.0488 4.5423 4.2399
H5 1.6388 1.0132 3.8244 1.6279 4.0488 4.2399 4.5423
H6 2.5840 3.4399 1.0136 4.0488 4.0488 1.6321 1.6321
H7 2.9556 3.9354 1.0132 4.5423 4.2399 1.6321 1.6314
H8 2.9556 3.9354 1.0132 4.2399 4.5423 1.6321 1.6314
Maximum atom distance is 4.5423Å 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 107.596 H1 N2 H5 107.596
H1 H3 N6 93.297 H1 H3 H7 119.714
H1 H3 H8 119.714 N2 H1 H3 164.622
H4 N2 H5 106.906 N6 H3 H7 107.270
N6 H3 H8 107.270 H7 H3 H8 107.227

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