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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0058 0.6526 0.0000   -0.0002 0.0058 0.6526
O2 -0.0354 1.6070 0.0000   0.0012 -0.0354 1.6070
N3 -0.0354 -1.4323 0.0000   0.0012 -0.0354 -1.4323
H4 0.8659 1.8963 0.0000   -0.0297 0.8654 1.8963
H5 0.7985 -1.9894 0.0000   -0.0274 0.7981 -1.9894
H6 -0.5697 -1.6944 0.8073   0.8264 -0.5416 -1.6944
H7 -0.5697 -1.6944 -0.8073   -0.7873 -0.5971 -1.6944
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9553 2.0853 1.5121 2.7584 2.5478 2.5478
O2 0.9553 3.0393 0.9465 3.6918 3.4404 3.4404
N3 2.0853 3.0393 3.4484 1.0029 1.0029 1.0029
H4 1.5121 0.9465 3.4484 3.8863 3.9504 3.9504
H5 2.7584 3.6918 1.0029 3.8863 1.6158 1.6158
H6 2.5478 3.4404 1.0029 3.9504 1.6158 1.6146
H7 2.5478 3.4404 1.0029 3.9504 1.6158 1.6146
Maximum atom distance is 3.9504Å 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 105.325 H1 N3 H5 122.614
H1 N3 H6 105.770 H1 N3 H7 105.770
O2 H1 N3 176.400 H5 N3 H6 107.326
H5 N3 H7 107.326 H6 N3 H7 107.208

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