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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-30.023265
Energy at 298.15K-30.024431
Nuclear repulsion energy12.446024
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/LANL2DZ
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 276 249 0.00      
2 Ag 140 126 0.00      
3 B1u 281 253 95.78      
4 B2u 242 218 116.13      
5 B3g 243 218 0.00      
6 B3u 101 91 98.89      

Unscaled Zero Point Vibrational Energy (zpe) 641.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 577.1 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/LANL2DZ
ABC
0.12481 0.06257 0.04168

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.714 0.000
Cl2 0.000 0.000 1.963
Cl3 0.000 0.000 -1.963
Na4 0.000 -1.714 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.60582.60583.4279
Cl22.60583.92552.6058
Cl32.60583.92552.6058
Na43.42792.60582.6058

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 82.257 Na1 Cl3 Na4 82.257
Cl2 Na1 Cl3 97.743 Cl2 Na4 Cl3 97.743
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.691      
2 Cl -0.691      
3 Cl -0.691      
4 Na 0.691      


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 -30.254 0.000 0.000
y 0.000 -3.421 0.000
z 0.000 0.000 -60.448
Traceless
 xyz
x 1.680 0.000 0.000
y 0.000 41.930 0.000
z 0.000 0.000 -43.611
Polar
3z2-r2-87.221
x2-y2-26.833
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.269 0.000 0.000
y 0.000 4.327 0.000
z 0.000 0.000 2.944


<r2> (average value of r2) Å2
<r2> 79.404
(<r2>)1/2 8.911