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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-29.960886
Energy at 298.15K-29.961918
Nuclear repulsion energy12.323194
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 HF/CEP-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 251 226 0.00      
2 Ag 137 123 0.00      
3 B1u 266 239 118.48      
4 B2u 217 195 118.26      
5 B3g 220 198 0.00      
6 B3u 97 87 84.59      

Unscaled Zero Point Vibrational Energy (zpe) 594.2 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 533.6 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 HF/CEP-31G*
ABC
0.12609 0.06086 0.04105

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.705 0.000
Cl2 0.000 0.000 1.990
Cl3 0.000 0.000 -1.990
Na4 0.000 -1.705 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.62082.62083.4103
Cl22.62083.98042.6208
Cl32.62083.98042.6208
Na43.41032.62082.6208

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 81.179 Na1 Cl3 Na4 81.179
Cl2 Na1 Cl3 98.821 Cl2 Na4 Cl3 98.821
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.649      
2 Cl -0.649      
3 Cl -0.649      
4 Na 0.649      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.435 0.000 0.000
y 0.000 -4.456 0.000
z 0.000 0.000 -59.496
Traceless
 xyz
x 0.542 0.000 0.000
y 0.000 41.009 0.000
z 0.000 0.000 -41.551
Polar
3z2-r2-83.102
x2-y2-26.978
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.389 0.000 0.000
y 0.000 5.824 0.000
z 0.000 0.000 5.485


<r2> (average value of r2) Å2
<r2> 81.126
(<r2>)1/2 9.007