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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 energy214.451988
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**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.13865 0.06306 0.04334

See section I.F.4 to change rotational constant units
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
Na12.54962.54963.2574
Cl22.54963.92312.5496
Cl32.54963.92312.5496
Na43.25742.54962.5496

picture of Disodium dichloride state 1 conformation 1
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