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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1243.253975
Energy at 298.15K-1243.255144
HF Energy-1242.938425
Nuclear repulsion energy214.455410
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/6-311G*
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 274 262 0.00      
2 Ag 132 127 0.00      
3 B1u 292 280 112.55      
4 B2u 241 231 106.80      
5 B3g 248 237 0.00      
6 B3u 96 92 76.81      

Unscaled Zero Point Vibrational Energy (zpe) 641.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 614.2 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/6-311G*
ABC
0.13902 0.06295 0.04333

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.624 0.000
Cl2 0.000 0.000 1.957
Cl3 0.000 0.000 -1.957
Na4 0.000 -1.624 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.54282.54283.2479
Cl22.54283.91342.5428
Cl32.54283.91342.5428
Na43.24792.54282.5428

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 79.381 Na1 Cl3 Na4 79.381
Cl2 Na1 Cl3 100.619 Cl2 Na4 Cl3 100.619
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability