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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at G4
 hartrees
Energy at 0K-1244.655644
Energy at 298.15K-1244.648518
HF Energy-1245.205061
Nuclear repulsion energy214.815903
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 B3LYP/6-31G(2df,p)
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 268 258 0.00      
2 Ag 134 130 0.00      
3 B1u 293 283 91.07      
4 B2u 231 223 90.91      
5 B3g 241 233 0.00      
6 B3u 92 89 58.60      

Unscaled Zero Point Vibrational Energy (zpe) 629.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 607.8 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 B3LYP/6-31G(2df,p)
ABC
0.14934 0.06055 0.04308

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.567 0.000
Cl2 0.000 0.000 1.995
Cl3 0.000 0.000 -1.995
Na4 0.000 -1.567 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.53692.53693.1337
Cl22.53693.99042.5369
Cl32.53693.99042.5369
Na43.13372.53692.5369

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 78.328 Na1 Cl3 Na4 78.328
Cl2 Na1 Cl3 101.672 Cl2 Na4 Cl3 101.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.517      
2 Cl -0.517      
3 Cl -0.517      
4 Na 0.517      


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


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


<r2> (average value of r2) Å2
<r2> 213.542
(<r2>)1/2 14.613