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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0453 0.6858 0.0000   0.6847 0.0600 0.0000
O2 -0.0374 1.6303 0.0000   1.6307 -0.0024 0.0000
N3 -0.0374 -1.4649 0.0000   -1.4638 -0.0688 0.0000
H4 0.8370 1.9753 0.0000   1.9569 0.8792 0.0000
H5 0.8081 -1.9972 0.0000   -2.0141 0.7651 0.0000
H6 -0.5648 -1.7258 0.8078   -1.7133 -0.6016 0.8078
H7 -0.5648 -1.7258 -0.8078   -1.7133 -0.6016 -0.8078
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9480 2.1524 1.5131 2.7894 2.6155 2.6155
O2 0.9480 3.0952 0.9400 3.7247 3.4919 3.4919
N3 2.1524 3.0952 3.5496 0.9991 0.9993 0.9993
H4 1.5131 0.9400 3.5496 3.9726 4.0392 4.0392
H5 2.7894 3.7247 0.9991 3.9726 1.6158 1.6158
H6 2.6155 3.4919 0.9993 4.0392 1.6158 1.6156
H7 2.6155 3.4919 0.9993 4.0392 1.6158 1.6156
Maximum atom distance is 4.0392Å 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 106.526 H1 N3 H5 119.990
H1 N3 H6 106.327 H1 N3 H7 106.327
O2 H1 N3 172.790 H5 N3 H6 107.910
H5 N3 H7 107.910 H6 N3 H7 107.866

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