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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

B3LYP_cp_opt/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 -0.0648 0.5901 0.0000   0.5884 -0.0786 0.0000
O2 0.0383 1.5595 0.0000   1.5600 0.0017 0.0000
N3 0.0383 -1.3894 0.0000   -1.3881 0.0709 0.0000
H4 -0.8530 1.9146 0.0000   1.8941 -0.8977 0.0000
H5 1.0374 -1.5608 0.0000   -1.5360 1.0738 0.0000
H6 -0.3473 -1.8471 0.8176   -1.8548 -0.3039 0.8176
H7 -0.3473 -1.8471 -0.8176   -1.8548 -0.3039 -0.8176
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9749 1.9822 1.5414 2.4168 2.5862 2.5862
O2 0.9749 2.9489 0.9595 3.2763 3.5246 3.5246
N3 1.9822 2.9489 3.4222 1.0137 1.0133 1.0133
H4 1.5414 0.9595 3.4222 3.9563 3.8826 3.8826
H5 2.4168 3.2763 1.0137 3.9563 1.6334 1.6334
H6 2.5862 3.5246 1.0133 3.8826 1.6334 1.6352
H7 2.5862 3.5246 1.0133 3.8826 1.6334 1.6352
Maximum atom distance is 3.9563Å 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 105.650 H1 N3 H5 102.713
H1 N3 H6 115.551 H1 N3 H7 115.551
O2 H1 N3 170.949 H5 N3 H6 107.384
H5 N3 H7 107.384 H6 N3 H7 107.587

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