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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NaO2 (Sodium superoxide)
2A1 C2V
1910171554
InChI=1S/Na.O2/c;1-2/q+2;-2 INChIKey=
B97D3/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Na1 |
0.0000 |
0.0000 |
1.2151 |
|
1.2151 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.6832 |
-0.8354 |
|
-0.8354 |
0.6832 |
0.0000 |
O3 |
0.0000 |
-0.6832 |
-0.8354 |
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-0.8354 |
-0.6832 |
0.0000 |
Atom - Atom Distances (Å)
|
Na1 |
O2 |
O3 |
Na1 |
| 2.1613 |
2.1613 |
O2 |
2.1613 |
|
1.3665 |
O3 |
2.1613 |
1.3665 |
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Maximum atom distance is 2.1613Å
between atoms Na1 and O2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na1 |
O2 |
O3 |
71.572 |
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Na1 |
O3 |
O2 |
71.572 |
O2 |
Na1 |
O3 |
36.857 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.