All results from a given calculation for Na2O2 (disodium dioxide)
using model chemistry: CCSD/6-31G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2H |
1AG |
Energy calculated at CCSD/6-31G**
| | hartrees |
| Energy at 0K | -473.733245 |
| Energy at 298.15K | |
| HF Energy | -473.326473 |
| Nuclear repulsion energy | 126.545899 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-31G**
Geometric Data calculated at CCSD/6-31G**
Point Group is D2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Na1 |
0.000 |
0.000 |
1.928 |
| Na2 |
0.000 |
0.000 |
-1.928 |
| O3 |
0.000 |
0.811 |
0.000 |
| O4 |
0.000 |
-0.811 |
0.000 |
Atom - Atom Distances (Å)
| |
Na1 |
Na2 |
O3 |
O4 |
| Na1 | | 3.8563 | 2.0917 | 2.0917 |
Na2 | 3.8563 | | 2.0917 | 2.0917 | O3 | 2.0917 | 2.0917 | | 1.6214 | O4 | 2.0917 | 2.0917 | 1.6214 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Na1 |
O3 |
Na2 |
134.391 |
|
Na1 |
O4 |
Na2 |
134.391 |
| O3 |
Na1 |
O4 |
45.609 |
|
O3 |
Na2 |
O4 |
45.609 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability