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 NH3O (Ammonia Oxide) 1A1 C3V

1910171554
InChI=1S/H3NO/c1-2/h1H3 INChIKey=GSWAOPJLTADLTN-UHFFFAOYSA-N

MP2/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 -0.5345   -0.5345 0.0000 0.0000
O2 0.0000 0.0000 0.8183   0.8183 0.0000 0.0000
H3 0.0000 0.9458 -0.9351   -0.9351 0.5013 0.8020
H4 0.8191 -0.4729 -0.9351   -0.9351 0.4439 -0.8351
H5 -0.8191 -0.4729 -0.9351   -0.9351 -0.9452 0.0331
Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N1 1.3527 1.0271 1.0271 1.0271
O2 1.3527 1.9922 1.9922 1.9922
H3 1.0271 1.9922 1.6381 1.6381
H4 1.0271 1.9922 1.6381 1.6381
H5 1.0271 1.9922 1.6381 1.6381
Maximum atom distance is 1.9922Å between atoms O2 and H4.
picture of Ammonia Oxide
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
O2 N1 H3 112.956 O2 N1 H4 112.956
O2 N1 H5 112.956 H3 N1 H4 105.772
H3 N1 H5 105.772 H4 N1 H5 105.772

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