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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-1242.849977
Energy at 298.15K-1242.851110
Nuclear repulsion energy210.906041
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/SDD
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 267 240 0.00      
2 Ag 139 125 0.00      
3 B1u 274 247 86.21      
4 B2u 236 213 105.74      
5 B3g 240 216 0.00      
6 B3u 101 91 93.81      

Unscaled Zero Point Vibrational Energy (zpe) 628.6 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 566.0 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 HF/SDD
ABC
0.12983 0.06228 0.04209

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.680 0.000
Cl2 0.000 0.000 1.967
Cl3 0.000 0.000 -1.967
Na4 0.000 -1.680 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.58732.58733.3609
Cl22.58733.93462.5873
Cl32.58733.93462.5873
Na43.36092.58732.5873

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 81.007 Na1 Cl3 Na4 81.007
Cl2 Na1 Cl3 98.993 Cl2 Na4 Cl3 98.993
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.687      
2 Cl -0.687      
3 Cl -0.687      
4 Na 0.687      


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 -37.561 0.000 0.000
y 0.000 -11.978 0.000
z 0.000 0.000 -66.828
Traceless
 xyz
x 1.842 0.000 0.000
y 0.000 40.217 0.000
z 0.000 0.000 -42.059
Polar
3z2-r2-84.118
x2-y2-25.584
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.791 0.000 0.000
y 0.000 4.864 0.000
z 0.000 0.000 3.818


<r2> (average value of r2) Å2
<r2> 217.944
(<r2>)1/2 14.763