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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

MP2/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0766 0.5791 0.0000   0.5807 -0.0632 0.0000
O2 0.0381 1.5474 0.0000   1.5461 0.0737 0.0000
N3 0.0381 -1.3751 0.0000   -1.3756 0.0064 0.0000
H4 -0.8554 1.8993 0.0000   1.9185 -0.8114 0.0000
H5 1.0371 -1.5420 0.0000   -1.5655 1.0013 0.0000
H6 -0.3381 -1.8450 0.8141   -1.8367 -0.3805 0.8141
H7 -0.3381 -1.8450 -0.8141   -1.8367 -0.3805 -0.8141
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9750 1.9575 1.5328 2.3957 2.5705 2.5705
O2 0.9750 2.9224 0.9603 3.2469 3.5089 3.5089
N3 1.9575 2.9224 3.3940 1.0129 1.0124 1.0124
H4 1.5328 0.9603 3.3940 3.9273 3.8665 3.8665
H5 2.3957 3.2469 1.0129 3.9273 1.6265 1.6265
H6 2.5705 3.5089 1.0124 3.8665 1.6265 1.6281
H7 2.5705 3.5089 1.0124 3.8665 1.6265 1.6281
Maximum atom distance is 3.9273Å 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 104.745 H1 N3 H5 102.842
H1 N3 H6 116.206 H1 N3 H7 116.206
O2 H1 N3 169.890 H5 N3 H6 106.855
H5 N3 H7 106.855 H6 N3 H7 107.042

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