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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

B3LYPultrafine_cp_opt/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0641 0.5845 0.0000   0.5828 -0.0783 0.0000
O2 0.0389 1.5556 0.0000   1.5561 0.0011 0.0000
N3 0.0389 -1.3849 0.0000   -1.3836 0.0725 0.0000
H4 -0.8534 1.9112 0.0000   1.8899 -0.8995 0.0000
H5 1.0361 -1.5667 0.0000   -1.5411 1.0738 0.0000
H6 -0.3509 -1.8397 0.8172   -1.8477 -0.3062 0.8172
H7 -0.3509 -1.8397 -0.8172   -1.8477 -0.3062 -0.8172
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9765 1.9722 1.5437 2.4162 2.5743 2.5743
O2 0.9765 2.9406 0.9605 3.2777 3.5140 3.5140
N3 1.9722 2.9406 3.4148 1.0136 1.0132 1.0132
H4 1.5437 0.9605 3.4148 3.9580 3.8717 3.8717
H5 2.4162 3.2777 1.0136 3.9580 1.6328 1.6328
H6 2.5743 3.5140 1.0132 3.8717 1.6328 1.6345
H7 2.5743 3.5140 1.0132 3.8717 1.6328 1.6345
Maximum atom distance is 3.9580Å 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 105.672 H1 N3 H5 103.323
H1 N3 H6 115.349 H1 N3 H7 115.349
O2 H1 N3 170.951 H5 N3 H6 107.335
H5 N3 H7 107.335 H6 N3 H7 107.527

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