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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0510 0.6838 0.0000   0.6826 0.0659 0.0000
O2 -0.0346 1.6304 0.0000   1.6308 0.0011 0.0000
N3 -0.0346 -1.4699 0.0000   -1.4688 -0.0669 0.0000
H4 0.8367 1.9887 0.0000   1.9699 0.8801 0.0000
H5 0.7856 -2.0429 0.0000   -2.0597 0.7406 0.0000
H6 -0.5767 -1.6918 0.8117   -1.6787 -0.6137 0.8117
H7 -0.5767 -1.6918 -0.8117   -1.6787 -0.6137 -0.8117
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9505 2.1555 1.5232 2.8240 2.5877 2.5877
O2 0.9505 3.1004 0.9421 3.7638 3.4626 3.4626
N3 2.1555 3.1004 3.5667 1.0005 1.0010 1.0010
H4 1.5232 0.9421 3.5667 4.0320 4.0252 4.0252
H5 2.8240 3.7638 1.0005 4.0320 1.6242 1.6242
H6 2.5877 3.4626 1.0010 4.0252 1.6242 1.6234
H7 2.5877 3.4626 1.0010 4.0252 1.6242 1.6234
Maximum atom distance is 4.0320Å 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 107.184 H1 N3 H5 122.662
H1 N3 H6 104.060 H1 N3 H7 104.060
O2 H1 N3 172.555 H5 N3 H6 108.485
H5 N3 H7 108.485 H6 N3 H7 108.371

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