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 NaO2 (Sodium superoxide) 2A1 C2V

1910171554
InChI=1S/Na.O2/c;1-2/q+2;-2 INChIKey=

MP3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Na1 0.0000 0.0000 1.2328   1.2328 0.0000 0.0000
O2 0.0000 0.6711 -0.8475   -0.8475 0.6711 0.0000
O3 0.0000 -0.6711 -0.8475   -0.8475 -0.6711 0.0000
Atom - Atom Distances (Å)
  Na1 O2 O3
Na1 2.1858 2.1858
O2 2.1858 1.3421
O3 2.1858 1.3421
Maximum atom distance is 2.1858Å between atoms Na1 and O2.
picture of Sodium superoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Na1 O2 O3 72.121 Na1 O3 O2 72.121
O2 Na1 O3 35.757

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