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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-30.472139
Energy at 298.15K-30.473133
Nuclear repulsion energy12.285647
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/CEP-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 247 238 0.00      
2 Ag 133 128 0.00      
3 B1u 263 254 104.90      
4 B2u 211 204 110.05      
5 B3g 215 208 0.00      
6 B3u 94 90 75.90      

Unscaled Zero Point Vibrational Energy (zpe) 580.9 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 561.0 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/CEP-31G*
ABC
0.12648 0.06034 0.04085

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.703 0.000
Cl2 0.000 0.000 1.999
Cl3 0.000 0.000 -1.999
Na4 0.000 -1.703 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.62552.62553.4051
Cl22.62553.99732.6255
Cl32.62553.99732.6255
Na43.40512.62552.6255

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 80.853 Na1 Cl3 Na4 80.853
Cl2 Na1 Cl3 99.147 Cl2 Na4 Cl3 99.147
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.600      
2 Cl -0.600      
3 Cl -0.600      
4 Na 0.600      


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 -31.993 0.000 0.000
y 0.000 -5.440 0.000
z 0.000 0.000 -58.507
Traceless
 xyz
x -0.020 0.000 0.000
y 0.000 39.810 0.000
z 0.000 0.000 -39.790
Polar
3z2-r2-79.580
x2-y2-26.553
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.490 0.000 0.000
y 0.000 7.472 0.000
z 0.000 0.000 6.705


<r2> (average value of r2) Å2
<r2> 81.696
(<r2>)1/2 9.039