All results from a given calculation for Na2Cl2 (Disodium dichloride)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1Ag |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -1243.230113 |
Energy at 298.15K | |
HF Energy | -1242.938426 |
Nuclear repulsion energy | 214.451988 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Na1 |
0.000 |
1.629 |
0.000 |
Cl2 |
0.000 |
0.000 |
1.962 |
Cl3 |
0.000 |
0.000 |
-1.962 |
Na4 |
0.000 |
-1.629 |
0.000 |
Atom - Atom Distances (Å)
|
Na1 |
Cl2 |
Cl3 |
Na4 |
Na1 | | 2.5496 | 2.5496 | 3.2574 |
Cl2 | 2.5496 | | 3.9231 | 2.5496 | Cl3 | 2.5496 | 3.9231 | | 2.5496 | Na4 | 3.2574 | 2.5496 | 2.5496 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na1 |
Cl2 |
Na4 |
79.407 |
|
Na1 |
Cl3 |
Na4 |
79.407 |
Cl2 |
Na1 |
Cl3 |
100.593 |
|
Cl2 |
Na4 |
Cl3 |
100.593 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability