return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/CEP-31G
 hartrees
Energy at 0K-29.947599
Energy at 298.15K-29.948619
Nuclear repulsion energy12.262483
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/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 244 220 0.00      
2 Ag 134 121 0.00      
3 B1u 258 232 118.19      
4 B2u 217 195 121.64      
5 B3g 224 202 0.00      
6 B3u 98 88 104.21      

Unscaled Zero Point Vibrational Energy (zpe) 586.9 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 529.1 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/CEP-31G
ABC
0.11550 0.06153 0.04014

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.782 0.000
Cl2 0.000 0.000 1.979
Cl3 0.000 0.000 -1.979
Na4 0.000 -1.782 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.66312.66313.5634
Cl22.66313.95862.6631
Cl32.66313.95862.6631
Na43.56342.66312.6631

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 83.984 Na1 Cl3 Na4 83.984
Cl2 Na1 Cl3 96.016 Cl2 Na4 Cl3 96.016
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.756      
2 Cl -0.756      
3 Cl -0.756      
4 Na 0.756      


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 -31.654 0.000 0.000
y 0.000 -1.941 0.000
z 0.000 0.000 -63.576
Traceless
 xyz
x 1.104 0.000 0.000
y 0.000 45.674 0.000
z 0.000 0.000 -46.778
Polar
3z2-r2-93.557
x2-y2-29.713
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.743 0.000 0.000
y 0.000 4.274 0.000
z 0.000 0.000 3.299


<r2> (average value of r2) Å2
<r2> 81.427
(<r2>)1/2 9.024