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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_cp_opt/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.1019 0.6269 0.0000   0.6244 0.1160 0.0000
O2 -0.0347 1.5910 0.0000   1.5914 0.0011 0.0000
N3 -0.0347 -1.4292 0.0000   -1.4281 -0.0669 0.0000
H4 0.8449 1.9809 0.0000   1.9614 0.8893 0.0000
H5 0.7620 -2.0537 0.0000   -2.0704 0.7156 0.0000
H6 -0.5941 -1.6389 0.8179   -1.6251 -0.6308 0.8179
H7 -0.5941 -1.6389 -0.8179   -1.6251 -0.6308 -0.8179
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9738 2.0606 1.5445 2.7607 2.5074 2.5074
O2 0.9738 3.0203 0.9622 3.7308 3.3785 3.3785
N3 2.0606 3.0203 3.5218 1.0123 1.0128 1.0128
H4 1.5445 0.9622 3.5218 4.0355 3.9803 3.9803
H5 2.7607 3.7308 1.0123 4.0355 1.6370 1.6370
H6 2.5074 3.3785 1.0128 3.9803 1.6370 1.6357
H7 2.5074 3.3785 1.0128 3.9803 1.6370 1.6357
Maximum atom distance is 4.0355Å 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 105.841 H1 N3 H5 124.288
H1 N3 H6 104.075 H1 N3 H7 104.075
O2 H1 N3 168.135 H5 N3 H6 107.876
H5 N3 H7 107.876 H6 N3 H7 107.713

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