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=FULL/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 -0.6108   -0.6108 0.0000 0.0000
O2 0.0000 0.0000 0.8975   0.8975 0.0000 0.0000
H3 0.0000 0.9648 -0.9680   -0.9680 0.6824 -0.6819
H4 0.8355 -0.4824 -0.9680   -0.9680 0.2494 0.9320
H5 -0.8355 -0.4824 -0.9680   -0.9680 -0.9318 -0.2500
Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N1 1.5083 1.0288 1.0288 1.0288
O2 1.5083 2.1002 2.1002 2.1002
H3 1.0288 2.1002 1.6710 1.6710
H4 1.0288 2.1002 1.6710 1.6710
H5 1.0288 2.1002 1.6710 1.6710
Maximum atom distance is 2.1002Å between atoms O2 and H3.
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 110.318 O2 N1 H4 110.318
O2 N1 H5 110.318 H3 N1 H4 108.611
H3 N1 H5 108.611 H4 N1 H5 108.611

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