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

using model chemistry: HSEh1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-1244.696505
Energy at 298.15K-1244.697620
Nuclear repulsion energy214.192629
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 HSEh1PBE/6-31G*
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 267 254 0.00      
2 Ag 134 128 0.00      
3 B1u 286 272 92.32      
4 B2u 232 220 97.06      
5 B3g 239 228 0.00      
6 B3u 93 88 68.70      

Unscaled Zero Point Vibrational Energy (zpe) 625.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 594.9 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 HSEh1PBE/6-31G*
ABC
0.14335 0.06152 0.04304

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.599 0.000
Cl2 0.000 0.000 1.979
Cl3 0.000 0.000 -1.979
Na4 0.000 -1.599 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.54482.54483.1985
Cl22.54483.95892.5448
Cl32.54483.95892.5448
Na43.19852.54482.5448

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 77.871 Na1 Cl3 Na4 77.871
Cl2 Na1 Cl3 102.129 Cl2 Na4 Cl3 102.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.571      
2 Cl -0.571      
3 Cl -0.571      
4 Na 0.571      


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 -38.045 0.000 0.000
y 0.000 -15.268 0.000
z 0.000 0.000 -62.540
Traceless
 xyz
x 0.859 0.000 0.000
y 0.000 35.025 0.000
z 0.000 0.000 -35.884
Polar
3z2-r2-71.768
x2-y2-22.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.984 0.000 0.000
y 0.000 7.086 0.000
z 0.000 0.000 6.667


<r2> (average value of r2) Å2
<r2> 213.608
(<r2>)1/2 14.615