All results from a given calculation for NaAl (Sodium aluminum)
using model chemistry: QCISD(TQ)/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at QCISD(TQ)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -403.822163 |
Energy at 298.15K | |
HF Energy | -403.733700 |
Nuclear repulsion energy | 23.828784 |
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 QCISD(TQ)/aug-cc-pVQZ
Geometric Data calculated at QCISD(TQ)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Na1 |
0.000 |
0.000 |
-1.720 |
Al2 |
0.000 |
0.000 |
1.456 |
Atom - Atom Distances (Å)
|
Na1 |
Al2 |
Na1 | | 3.1758 |
Al2 | 3.1758 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability