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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0070 0.5069 0.0000   0.5066 -0.0191 0.0000
O2 0.0416 1.5257 0.0000   1.5263 0.0051 0.0000
N3 0.0416 -1.3522 0.0000   -1.3508 0.0740 0.0000
H4 -0.9117 1.8148 0.0000   1.7925 -0.9548 0.0000
H5 1.0505 -1.5297 0.0000   -1.5041 1.0868 0.0000
H6 -0.3781 -1.7662 0.8373   -1.7748 -0.3357 0.8373
H7 -0.3781 -1.7662 -0.8373   -1.7748 -0.3357 -0.8373
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 1.0200 1.8597 1.5903 2.2948 2.4507 2.4507
O2 1.0200 2.8779 0.9962 3.2176 3.4226 3.4226
N3 1.8597 2.8779 3.3073 1.0244 1.0241 1.0241
H4 1.5903 0.9962 3.3073 3.8776 3.7161 3.7161
H5 2.2948 3.2176 1.0244 3.8776 1.6727 1.6727
H6 2.4507 3.4226 1.0241 3.7161 1.6727 1.6746
H7 2.4507 3.4226 1.0241 3.7161 1.6727 1.6746
Maximum atom distance is 3.8776Å 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 104.136 H1 N3 H5 101.477
H1 N3 H6 113.170 H1 N3 H7 113.170
O2 H1 N3 175.768 H5 N3 H6 109.487
H5 N3 H7 109.487 H6 N3 H7 109.699

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