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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_cp_opt/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0885 0.5779 0.0000   0.5757 -0.1021 0.0000
O2 0.0361 1.5500 0.0000   1.5504 -0.0005 0.0000
N3 0.0361 -1.3867 0.0000   -1.3855 0.0687 0.0000
H4 -0.8471 1.9359 0.0000   1.9154 -0.8925 0.0000
H5 1.0477 -1.4884 0.0000   -1.4633 1.0825 0.0000
H6 -0.3265 -1.8591 0.8234   -1.8663 -0.2825 0.8234
H7 -0.3265 -1.8591 -0.8234   -1.8663 -0.2825 -0.8234
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9800 1.9686 1.5555 2.3581 2.5834 2.5834
O2 0.9800 2.9367 0.9638 3.2024 3.5258 3.5258
N3 1.9686 2.9367 3.4380 1.0167 1.0162 1.0162
H4 1.5555 0.9638 3.4380 3.9136 3.9181 3.9181
H5 2.3581 3.2024 1.0167 3.9136 1.6443 1.6443
H6 2.5834 3.5258 1.0162 3.9181 1.6443 1.6468
H7 2.5834 3.5258 1.0162 3.9181 1.6443 1.6468
Maximum atom distance is 3.9181Å 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 106.300 H1 N3 H5 99.366
H1 N3 H6 116.192 H1 N3 H7 116.192
O2 H1 N3 169.071 H5 N3 H6 107.967
H5 N3 H7 107.967 H6 N3 H7 108.254

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