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

using model chemistry: BLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1245.210967
Energy at 298.15K-1245.212024
Nuclear repulsion energy211.800215
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/6-311G*
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 255 254 0.00      
2 Ag 130 130 0.00      
3 B1u 275 275 104.77      
4 B2u 221 220 94.32      
5 B3g 229 228 0.00      
6 B3u 91 91 66.91      

Unscaled Zero Point Vibrational Energy (zpe) 600.6 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 599.1 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 BLYP/6-311G*
ABC
0.14165 0.05976 0.04203

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.609 0.000
Cl2 0.000 0.000 2.008
Cl3 0.000 0.000 -2.008
Na4 0.000 -1.609 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.57322.57323.2176
Cl22.57324.01652.5732
Cl32.57324.01652.5732
Na43.21762.57322.5732

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 77.396 Na1 Cl3 Na4 77.396
Cl2 Na1 Cl3 102.604 Cl2 Na4 Cl3 102.604
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.667      
2 Cl -0.667      
3 Cl -0.667      
4 Na 0.667      


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 -39.347 0.000 0.000
y 0.000 -16.467 0.000
z 0.000 0.000 -65.248
Traceless
 xyz
x 1.511 0.000 0.000
y 0.000 35.830 0.000
z 0.000 0.000 -37.341
Polar
3z2-r2-74.682
x2-y2-22.880
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 219.274
(<r2>)1/2 14.808