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All results from a given calculation for Na2Cl2 (Disodium dichloride)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1243.152525
Energy at 298.15K-1243.153703
HF Energy-1242.876848
Nuclear repulsion energy213.416847
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 281 265 0.00      
2 Ag 132 124 0.00      
3 B1u 297 280 95.26      
4 B2u 246 232 103.27      
5 B3g 252 237 0.00      
6 B3u 93 88 72.84      

Unscaled Zero Point Vibrational Energy (zpe) 649.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 612.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G*
ABC
0.13804 0.06224 0.04290

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.630 0.000
Na2 0.000 -1.630 0.000
Cl3 0.000 0.000 1.968
Cl4 0.000 0.000 -1.968

Atom - Atom Distances (Å)
  Na1 Na2 Cl3 Cl4
Na13.25942.55512.5551
Na23.25942.55512.5551
Cl32.55512.55513.9358
Cl42.55512.55513.9358

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 50.370 Na1 Cl3 Na4 39.630
Cl2 Na1 Cl3 50.370 Cl2 Na4 Cl3 39.630
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability