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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0512 0.6864 0.0000   0.6851 0.0663 0.0000
O2 -0.0368 1.6302 0.0000   1.6307 -0.0008 0.0000
N3 -0.0368 -1.4658 0.0000   -1.4647 -0.0691 0.0000
H4 0.8357 1.9800 0.0000   1.9611 0.8792 0.0000
H5 0.8008 -2.0104 0.0000   -2.0276 0.7563 0.0000
H6 -0.5680 -1.7186 0.8078   -1.7056 -0.6057 0.8078
H7 -0.5680 -1.7186 -0.8078   -1.7056 -0.6057 -0.8078
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9479 2.1540 1.5129 2.7991 2.6115 2.6115
O2 0.9479 3.0961 0.9400 3.7357 3.4856 3.4856
N3 2.1540 3.0961 3.5546 0.9990 0.9993 0.9993
H4 1.5129 0.9400 3.5546 3.9905 4.0376 4.0376
H5 2.7991 3.7357 0.9990 3.9905 1.6159 1.6159
H6 2.6115 3.4856 0.9993 4.0376 1.6159 1.6157
H7 2.6115 3.4856 0.9993 4.0376 1.6159 1.6157
Maximum atom distance is 4.0376Å between atoms H4 and H6.
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 106.518 H1 N3 H5 120.692
H1 N3 H6 105.926 H1 N3 H7 105.926
O2 H1 N3 172.335 H5 N3 H6 107.927
H5 N3 H7 107.927 H6 N3 H7 107.874

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