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

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-1243.177251
Energy at 298.15K-1243.178427
HF Energy-1242.876867
Nuclear repulsion energy213.263467
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*
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 280 265        
2 Ag 251 237        
3 Ag 132 125        
4 Au 94 88        
5 Bu 296 280        
6 Bu 245 231        

Unscaled Zero Point Vibrational Energy (zpe) 648.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 612.7 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 CCSD/6-31G*
ABC
0.13824 0.06205 0.04283

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.629 0.000
Na2 0.000 -1.629 0.000
Cl3 1.971 -0.000 0.000
Cl4 -1.971 0.000 0.000

Atom - Atom Distances (Å)
  Na1 Na2 Cl3 Cl4
Na13.25712.55682.5565
Na23.25712.55652.5568
Cl32.55682.55653.9418
Cl42.55652.55683.9418

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 50.429 Na1 Cl3 Na4 39.565
Cl2 Na1 Cl3 50.429 Cl2 Na4 Cl3 39.565
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability