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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-1243.177402
Energy at 298.15K-1243.178576
HF Energy-1242.876872
Nuclear repulsion energy213.246067
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/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 280 267 0.00      
2 Ag 132 126 0.00      
3 B1u 296 282 94.79      
4 B2u 245 233 102.89      
5 B3g 251 239 0.00      
6 B3u 94 89 72.71      

Unscaled Zero Point Vibrational Energy (zpe) 648.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 617.4 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 QCISD/6-31G*
ABC
0.13821 0.06203 0.04282

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

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 1.971
Cl3 0.000 0.000 -1.971
Na4 0.000 -1.629 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.55702.55703.2575
Cl22.55703.94242.5570
Cl32.55703.94242.5570
Na43.25752.55702.5570

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 79.131 Na1 Cl3 Na4 79.131
Cl2 Na1 Cl3 100.869 Cl2 Na4 Cl3 100.869
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability