return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for H2ONH3 (Water Ammonia Dimer) 1A' C1

1910171554
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-UHFFFAOYSA-N

HF_cp/aug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.0453 0.6858 0.0000
O2 -0.0374 1.6303 0.0000
N3 -0.0374 -1.4649 0.0000
H4 0.8370 1.9753 0.0000
H5 0.8081 -1.9972 0.0000
H6 -0.5648 -1.7258 0.8078
H7 -0.5648 -1.7258 -0.8078
Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H1 0.9480 2.1524 1.5131 2.7894 2.6155 2.6155
O2 0.9480 3.0952 0.9400 3.7247 3.4919 3.4919
N3 2.1524 3.0952 3.5496 0.9991 0.9993 0.9993
H4 1.5131 0.9400 3.5496 3.9726 4.0392 4.0392
H5 2.7894 3.7247 0.9991 3.9726 1.6158 1.6158
H6 2.6155 3.4919 0.9993 4.0392 1.6158 1.6156
H7 2.6155 3.4919 0.9993 4.0392 1.6158 1.6156
Maximum atom distance is 4.0392Å 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

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