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

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-1241.589421
Energy at 298.15K-1241.590576
Nuclear repulsion energy215.618148
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 LSDA/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 275 270 0.00      
2 Ag 136 133 0.00      
3 B1u 282 276 68.11      
4 B2u 238 233 88.68      
5 B3g 248 243 0.00      
6 B3u 94 92 75.37      

Unscaled Zero Point Vibrational Energy (zpe) 636.6 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 623.6 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 LSDA/6-31G
ABC
0.13796 0.06440 0.04390

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.630 0.000
Cl2 0.000 0.000 1.935
Cl3 0.000 0.000 -1.935
Na4 0.000 -1.630 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.52992.52993.2604
Cl22.52993.86942.5299
Cl32.52993.86942.5299
Na43.26042.52992.5299

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 80.236 Na1 Cl3 Na4 80.236
Cl2 Na1 Cl3 99.764 Cl2 Na4 Cl3 99.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.615      
2 Cl -0.615      
3 Cl -0.615      
4 Na 0.615      


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 -38.772 0.000 0.000
y 0.000 -15.057 0.000
z 0.000 0.000 -63.923
Traceless
 xyz
x 0.718 0.000 0.000
y 0.000 36.290 0.000
z 0.000 0.000 -37.008
Polar
3z2-r2-74.016
x2-y2-23.715
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.479 0.000 0.000
y 0.000 7.436 0.000
z 0.000 0.000 6.077


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000