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

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1245.133101
Energy at 298.15K-1245.134149
Nuclear repulsion energy211.536247
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/6-31+G**
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 255 253 0.00      
2 Ag 130 129 0.00      
3 B1u 273 272 97.85      
4 B2u 219 218 92.86      
5 B3g 228 227 0.00      
6 B3u 90 90 64.16      

Unscaled Zero Point Vibrational Energy (zpe) 597.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 594.3 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/6-31+G**
ABC
0.14171 0.05951 0.04191

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.608 0.000
Cl2 0.000 0.000 2.013
Cl3 0.000 0.000 -2.013
Na4 0.000 -1.608 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.57642.57643.2170
Cl22.57644.02512.5764
Cl32.57644.02512.5764
Na43.21702.57642.5764

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 77.266 Na1 Cl3 Na4 77.266
Cl2 Na1 Cl3 102.734 Cl2 Na4 Cl3 102.734
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.571      
2 Cl -0.571      
3 Cl -0.571      
4 Na 0.571      


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 -39.283 0.000 0.000
y 0.000 -16.277 0.000
z 0.000 0.000 -64.638
Traceless
 xyz
x 1.175 0.000 0.000
y 0.000 35.684 0.000
z 0.000 0.000 -36.859
Polar
3z2-r2-73.717
x2-y2-23.006
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> 219.655
(<r2>)1/2 14.821