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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_cp_opt/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0190 0.6682 0.0000   0.6676 0.0343 0.0000
O2 -0.0363 1.6217 0.0000   1.6221 0.0010 0.0000
N3 -0.0363 -1.4481 0.0000   -1.4469 -0.0695 0.0000
H4 0.8604 1.9249 0.0000   1.9047 0.9043 0.0000
H5 0.8013 -1.9995 0.0000   -2.0174 0.7552 0.0000
H6 -0.5684 -1.7153 0.8071   -1.7018 -0.6077 0.8071
H7 -0.5684 -1.7153 -0.8071   -1.7018 -0.6077 -0.8071
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9551 2.1170 1.5124 2.7801 2.5841 2.5841
O2 0.9551 3.0698 0.9465 3.7169 3.4743 3.4743
N3 2.1170 3.0698 3.4902 1.0028 1.0030 1.0030
H4 1.5124 0.9465 3.4902 3.9249 3.9930 3.9930
H5 2.7801 3.7169 1.0028 3.9249 1.6150 1.6150
H6 2.5841 3.4743 1.0030 3.9930 1.6150 1.6141
H7 2.5841 3.4743 1.0030 3.9930 1.6150 1.6141
Maximum atom distance is 3.9930Å 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 105.368 H1 N3 H5 121.866
H1 N3 H6 106.271 H1 N3 H7 106.271
O2 H1 N3 175.191 H5 N3 H6 107.257
H5 N3 H7 107.257 H6 N3 H7 107.156

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