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Geometry for H2ONH3 (Water Ammonia Dimer) 1A' C1

1910171554
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-UHFFFAOYSA-N

B3LYPultrafine/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 -0.0547 0.5864 0.0000   0.5849 -0.0684 0.0000
O2 0.0388 1.5573 0.0000   1.5578 0.0022 0.0000
N3 0.0388 -1.3857 0.0000   -1.3844 0.0713 0.0000
H4 -0.8563 1.9031 0.0000   1.8825 -0.9007 0.0000
H5 1.0354 -1.5711 0.0000   -1.5463 1.0720 0.0000
H6 -0.3530 -1.8385 0.8175   -1.8463 -0.3098 0.8175
H7 -0.3530 -1.8385 -0.8175   -1.8463 -0.3098 -0.8175
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9754 1.9743 1.5416 2.4172 2.5763 2.5763
O2 0.9754 2.9430 0.9595 3.2833 3.5147 3.5147
N3 1.9743 2.9430 3.4084 1.0137 1.0133 1.0133
H4 1.5416 0.9595 3.4084 3.9558 3.8628 3.8628
H5 2.4172 3.2833 1.0137 3.9558 1.6333 1.6333
H6 2.5763 3.5147 1.0133 3.8628 1.6333 1.6350
H7 2.5763 3.5147 1.0133 3.8628 1.6333 1.6350
Maximum atom distance is 3.9558Å between atoms H4 and H5.
picture of Water 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 O2 H4 105.629 H1 N3 H5 103.249
H1 N3 H6 115.342 H1 N3 H7 115.342
O2 H1 N3 171.790 H5 N3 H6 107.363
H5 N3 H7 107.363 H6 N3 H7 107.559

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