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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 Na2O2 (disodium dioxide)
1AG D2H
1910171554
InChI=1S/2Na.2O INChIKey=
B3PW91/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Na1 |
0.0000 |
0.0000 |
1.7355 |
|
1.7355 |
0.0000 |
0.0000 |
| Na2 |
0.0000 |
0.0000 |
-1.7355 |
|
-1.7355 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.7815 |
0.0000 |
|
0.0000 |
0.7815 |
0.0000 |
| O4 |
0.0000 |
-0.7815 |
0.0000 |
|
0.0000 |
-0.7815 |
0.0000 |
Atom - Atom Distances (Å)
| |
Na1 |
Na2 |
O3 |
O4 |
| Na1 |
| 3.4711 |
1.9034 |
1.9034 |
| Na2 |
3.4711 |
| 1.9034 |
1.9034 |
| O3 |
1.9034 |
1.9034 |
|
1.5630 |
| O4 |
1.9034 |
1.9034 |
1.5630 |
|
Maximum atom distance is 3.4711Å
between atoms Na1 and Na2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Na1 |
O3 |
Na2 |
131.518 |
|
Na1 |
O4 |
Na2 |
131.518 |
|
O3 |
Na1 |
O4 |
48.482 |
|
O3 |
Na2 |
O4 |
48.482 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.