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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

MP2/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0623 0.5868 0.0000   0.5851 -0.0764 0.0000
O2 0.0382 1.5532 0.0000   1.5537 0.0008 0.0000
N3 0.0382 -1.3797 0.0000   -1.3784 0.0713 0.0000
H4 -0.8578 1.8908 0.0000   1.8696 -0.9030 0.0000
H5 1.0353 -1.5567 0.0000   -1.5314 1.0724 0.0000
H6 -0.3438 -1.8442 0.8139   -1.8520 -0.2994 0.8139
H7 -0.3438 -1.8442 -0.8139   -1.8520 -0.2994 -0.8139
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9717 1.9690 1.5275 2.4081 2.5790 2.5790
O2 0.9717 2.9329 0.9575 3.2659 3.5144 3.5144
N3 1.9690 2.9329 3.3910 1.0127 1.0120 1.0120
H4 1.5275 0.9575 3.3910 3.9331 3.8571 3.8571
H5 2.4081 3.2659 1.0127 3.9331 1.6270 1.6270
H6 2.5790 3.5144 1.0120 3.8571 1.6270 1.6278
H7 2.5790 3.5144 1.0120 3.8571 1.6270 1.6278
Maximum atom distance is 3.9331Å 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 104.711 H1 N3 H5 102.990
H1 N3 H6 116.049 H1 N3 H7 116.049
O2 H1 N3 171.142 H5 N3 H6 106.943
H5 N3 H7 106.943 H6 N3 H7 107.079

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