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

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-1245.127417
Energy at 298.15K-1245.128490
HF Energy-1245.127417
Nuclear repulsion energy212.250292
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 BLYP/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 261 259 0.00      
2 Ag 133 132 0.00      
3 B1u 281 279 83.81      
4 B2u 223 221 89.37      
5 B3g 233 231 0.00      
6 B3u 90 89 60.97      

Unscaled Zero Point Vibrational Energy (zpe) 610.4 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 605.5 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 BLYP/6-31G*
ABC
0.14428 0.05951 0.04213

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.621 0.000
Na2 0.000 -1.621 0.000
Cl3 0.000 0.000 1.984
Cl4 0.000 0.000 -1.984

Atom - Atom Distances (Å)
  Na1 Na2 Cl3 Cl4
Na13.24282.56202.5620
Na23.24282.56202.5620
Cl32.56202.56203.9672
Cl42.56202.56203.9672

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 50.737 Na1 Cl3 Na4 39.263
Cl2 Na1 Cl3 50.737 Cl2 Na4 Cl3 39.263
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.507      
2 Na 0.507      
3 Cl -0.507      
4 Cl -0.507      


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 -38.663 0.000 0.000
y 0.000 -16.679 0.000
z 0.000 0.000 -62.451
Traceless
 xyz
x 0.902 0.000 0.000
y 0.000 33.878 0.000
z 0.000 0.000 -34.780
Polar
3z2-r2-69.560
x2-y2-21.984
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.802 0.000 0.000
y 0.000 8.615 0.000
z 0.000 0.000 7.602


<r2> (average value of r2) Å2
<r2> 218.146
(<r2>)1/2 14.770