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 (nitrogen trioxide cation) 1A1 C2V

1910171554
InChI=1S/NO3/c2-1(3)4/q+1 INChIKey=MGUAMNYNQZUFET-UHFFFAOYSA-N

M06-2X/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.2732   0.2732 0.0000 0.0000
O2 0.0000 0.0000 1.4263   1.4263 0.0000 0.0000
O3 0.0000 0.8259 -0.8327   -0.8327 0.8259 0.0000
O4 0.0000 -0.8259 -0.8327   -0.8327 -0.8259 0.0000
Atom - Atom Distances (Å)
  N1 O2 O3 O4
N1 1.1531 1.3802 1.3802
O2 1.1531 2.4052 2.4052
O3 1.3802 2.4052 1.6518
O4 1.3802 2.4052 1.6518
Maximum atom distance is 2.4052Å between atoms O2 and O3.
picture of nitrogen trioxide cation
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 N1 O3 143.247 O2 N1 O4 143.247
O3 N1 O4 73.505

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