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

using model chemistry: LSDA/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1235.479204
Energy at 298.15K-1235.480227
Nuclear repulsion energy218.729947
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/3-21G*
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 247 242 0.00      
2 Ag 92 91 0.00      
3 B1u 286 281 79.72      
4 B2u 229 225 89.22      
5 B3g 241 237 0.00      
6 B3u 93 92 63.35      

Unscaled Zero Point Vibrational Energy (zpe) 593.9 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 583.3 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/3-21G*
ABC
0.15306 0.06324 0.04475

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.548 0.000
Cl2 0.000 0.000 1.952
Cl3 0.000 0.000 -1.952
Na4 0.000 -1.548 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.49142.49143.0954
Cl22.49143.90472.4914
Cl32.49143.90472.4914
Na43.09542.49142.4914

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 76.810 Na1 Cl3 Na4 76.810
Cl2 Na1 Cl3 103.190 Cl2 Na4 Cl3 103.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.549      
2 Cl -0.549      
3 Cl -0.549      
4 Na 0.549      


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 -38.642 0.000 0.000
y 0.000 -17.581 0.000
z 0.000 0.000 -61.255
Traceless
 xyz
x 0.776 0.000 0.000
y 0.000 32.367 0.000
z 0.000 0.000 -33.144
Polar
3z2-r2-66.287
x2-y2-21.060
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.377 0.000 0.000
y 0.000 7.710 0.000
z 0.000 0.000 6.678


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