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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

MP2_cp_opt/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0445 0.6254 0.0000   0.6242 0.0594 0.0000
O2 -0.0366 1.6016 0.0000   1.6020 0.0015 0.0000
N3 -0.0366 -1.4223 0.0000   -1.4210 -0.0705 0.0000
H4 0.8797 1.9122 0.0000   1.8907 0.9249 0.0000
H5 0.7925 -2.0119 0.0000   -2.0302 0.7444 0.0000
H6 -0.5835 -1.6913 0.8150   -1.6770 -0.6236 0.8150
H7 -0.5835 -1.6913 -0.8150   -1.6770 -0.6236 -0.8150
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9796 2.0493 1.5340 2.7413 2.5349 2.5349
O2 0.9796 3.0239 0.9675 3.7074 3.4361 3.4361
N3 2.0493 3.0239 3.4580 1.0174 1.0177 1.0177
H4 1.5340 0.9675 3.4580 3.9250 3.9737 3.9737
H5 2.7413 3.7074 1.0174 3.9250 1.6311 1.6311
H6 2.5349 3.4361 1.0177 3.9737 1.6311 1.6299
H7 2.5349 3.4361 1.0177 3.9737 1.6311 1.6299
Maximum atom distance is 3.9737Å 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 103.971 H1 N3 H5 123.147
H1 N3 H6 106.587 H1 N3 H7 106.587
O2 H1 N3 172.980 H5 N3 H6 106.542
H5 N3 H7 106.542 H6 N3 H7 106.417

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