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: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-1245.212783
Energy at 298.15K-1245.213808
HF Energy-1245.212783
Nuclear repulsion energy210.000228
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 B97D3/6-311G**
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 247 244 0.00      
2 Ag 127 125 0.00      
3 B1u 269 265 109.58      
4 B2u 217 214 101.21      
5 B3g 223 220 0.00      
6 B3u 90 89 71.90      

Unscaled Zero Point Vibrational Energy (zpe) 586.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 578.1 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 B97D3/6-311G**
ABC
0.13451 0.06002 0.04150

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.651 0.000
Na2 0.000 -1.651 0.000
Cl3 0.000 0.000 2.004
Cl4 0.000 0.000 -2.004

Atom - Atom Distances (Å)
  Na1 Na2 Cl3 Cl4
Na13.30192.59642.5964
Na23.30192.59642.5964
Cl32.59642.59644.0078
Cl42.59642.59644.0078

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 50.531 Na1 Cl3 Na4 39.469
Cl2 Na1 Cl3 50.531 Cl2 Na4 Cl3 39.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.709      
2 Na 0.709      
3 Cl -0.709      
4 Cl -0.709      


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 -38.831 0.000 0.000
y 0.000 -14.357 0.000
z 0.000 0.000 -65.736
Traceless
 xyz
x 1.216 0.000 0.000
y 0.000 37.926 0.000
z 0.000 0.000 -39.142
Polar
3z2-r2-78.285
x2-y2-24.473
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.683 0.000 0.000
y 0.000 7.764 0.000
z 0.000 0.000 7.835


<r2> (average value of r2) Å2
<r2> 221.258
(<r2>)1/2 14.875