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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

CCSD(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0130 0.6130 0.0000   0.6132 -0.0016 0.0000
O2 -0.0364 1.5918 0.0000   1.5905 -0.0743 0.0000
N3 -0.0364 -1.4071 0.0000   -1.4075 -0.0028 0.0000
H4 0.8928 1.8703 0.0000   1.8910 0.8480 0.0000
H5 0.8025 -1.9901 0.0000   -1.9704 0.8497 0.0000
H6 -0.5815 -1.6889 0.8167   -1.7023 -0.5411 0.8167
H7 -0.5815 -1.6889 -0.8167   -1.7023 -0.5411 -0.8167
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9800 2.0207 1.5345 2.7202 2.5139 2.5139
O2 0.9800 2.9988 0.9700 3.6788 3.4245 3.4245
N3 2.0207 2.9988 3.4065 1.0216 1.0215 1.0215
H4 1.5345 0.9700 3.4065 3.8614 3.9381 3.9381
H5 2.7202 3.6788 1.0216 3.8614 1.6349 1.6349
H6 2.5139 3.4245 1.0215 3.9381 1.6349 1.6333
H7 2.5139 3.4245 1.0215 3.9381 1.6349 1.6333
Maximum atom distance is 3.9381Å 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 103.798 H1 N3 H5 123.398
H1 N3 H6 106.791 H1 N3 H7 106.791
O2 H1 N3 175.712 H5 N3 H6 106.304
H5 N3 H7 106.304 H6 N3 H7 106.154

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