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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

PBEPBEultrafine_cp/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.0174 0.5465 0.0000
O2 -0.0387 1.5405 0.0000
N3 -0.0387 -1.3517 0.0000
H4 0.8999 1.8078 0.0000
H5 0.8193 -1.9147 0.0000
H6 -0.5783 -1.6508 0.8201
H7 -0.5783 -1.6508 -0.8201
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9955 1.8991 1.5394 2.5886 2.4198 2.4198
O2 0.9955 2.8922 0.9759 3.5601 3.3388 3.3388
N3 1.8991 2.8922 3.2960 1.0262 1.0262 1.0262
H4 1.5394 0.9759 3.2960 3.7234 3.8496 3.8496
H5 2.5886 3.5601 1.0262 3.7234 1.6418 1.6418
H6 2.4198 3.3388 1.0262 3.8496 1.6418 1.6401
H7 2.4198 3.3388 1.0262 3.8496 1.6418 1.6401
Maximum atom distance is 3.8496Å 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

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