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

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-1245.264801
Energy at 298.15K-1245.265774
Nuclear repulsion energy213.922341
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 B1B95/6-31+G**
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 246 236 0.00      
2 Ag 132 126 0.00      
3 B1u 245 234 108.33      
4 B2u 218 209 98.23      
5 B3g 207 198 0.00      
6 B3u 90 86 69.44      

Unscaled Zero Point Vibrational Energy (zpe) 569.6 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 544.9 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 B1B95/6-31+G**
ABC
0.14199 0.06163 0.04297

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.607 0.000
Cl2 0.000 0.000 1.978
Cl3 0.000 0.000 -1.978
Na4 0.000 -1.607 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.54822.54823.2138
Cl22.54823.95542.5482
Cl32.54823.95542.5482
Na43.21382.54822.5482

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 78.188 Na1 Cl3 Na4 78.188
Cl2 Na1 Cl3 101.812 Cl2 Na4 Cl3 101.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.565      
2 Cl -0.565      
3 Cl -0.565      
4 Na 0.565      


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 -38.416 0.000 0.000
y 0.000 -14.974 0.000
z 0.000 0.000 -63.596
Traceless
 xyz
x 0.869 0.000 0.000
y 0.000 36.032 0.000
z 0.000 0.000 -36.901
Polar
3z2-r2-73.802
x2-y2-23.442
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.909 0.000 0.000
y 0.000 7.119 0.000
z 0.000 0.000 7.555


<r2> (average value of r2) Å2
<r2> 214.145
(<r2>)1/2 14.634