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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1242.946460
Energy at 298.15K-1242.947571
Nuclear repulsion energy211.015318
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/cc-pVDZ
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 261 237 0.00      
2 Ag 138 125 0.00      
3 B1u 277 251 95.05      
4 B2u 227 206 106.00      
5 B3g 232 210 0.00      
6 B3u 97 88 77.63      

Unscaled Zero Point Vibrational Energy (zpe) 615.8 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 559.1 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/cc-pVDZ
ABC
0.13617 0.06051 0.04189

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.641 0.000
Cl2 0.000 0.000 1.996
Cl3 0.000 0.000 -1.996
Na4 0.000 -1.641 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.58382.58383.2818
Cl22.58383.99182.5838
Cl32.58383.99182.5838
Na43.28182.58382.5838

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 78.848 Na1 Cl3 Na4 78.848
Cl2 Na1 Cl3 101.152 Cl2 Na4 Cl3 101.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.618      
2 Cl -0.618      
3 Cl -0.618      
4 Na 0.618      


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 -37.959 0.000 0.000
y 0.000 -13.318 0.000
z 0.000 0.000 -64.828
Traceless
 xyz
x 1.114 0.000 0.000
y 0.000 38.076 0.000
z 0.000 0.000 -39.190
Polar
3z2-r2-78.379
x2-y2-24.641
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.635 0.000 0.000
y 0.000 6.133 0.000
z 0.000 0.000 5.312


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000