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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1241.731563
Energy at 298.15K-1241.732757
Nuclear repulsion energy218.116348
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/cc-pVTZ
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 276 273 0.00      
2 Ag 134 132 0.00      
3 B1u 302 299 90.94      
4 B2u 239 236 86.82      
5 B3g 255 252 0.00      
6 B3u 90 89 56.94      

Unscaled Zero Point Vibrational Energy (zpe) 647.9 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 640.8 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/cc-pVTZ
ABC
0.15296 0.06270 0.04447

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

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 1.961
Cl3 0.000 0.000 -1.961
Na4 0.000 -1.548 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.49832.49833.0964
Cl22.49833.92152.4983
Cl32.49833.92152.4983
Na43.09642.49832.4983

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 76.589 Na1 Cl3 Na4 76.589
Cl2 Na1 Cl3 103.411 Cl2 Na4 Cl3 103.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.370      
2 Cl -0.370      
3 Cl -0.370      
4 Na 0.370      


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 -38.622 0.000 0.000
y 0.000 -17.414 0.000
z 0.000 0.000 -60.184
Traceless
 xyz
x 0.177 0.000 0.000
y 0.000 31.989 0.000
z 0.000 0.000 -32.166
Polar
3z2-r2-64.332
x2-y2-21.208
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.967 0.000 0.000
y 0.000 8.512 0.000
z 0.000 0.000 8.296


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