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: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-1227.541062
Energy at 298.15K-1227.542844
Nuclear repulsion energy236.700076
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 LSDA/STO-3G
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 440 394 0.00      
2 Ag 175 157 0.00      
3 B1u 478 428 111.00      
4 B2u 381 341 106.29      
5 B3g 410 367 0.00      
6 B3u 114 102 76.16      

Unscaled Zero Point Vibrational Energy (zpe) 998.6 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 894.3 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 LSDA/STO-3G
ABC
0.18099 0.07363 0.05234

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.423 0.000
Cl2 0.000 0.000 1.809
Cl3 0.000 0.000 -1.809
Na4 0.000 -1.423 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.30212.30212.8465
Cl22.30213.61872.3021
Cl32.30213.61872.3021
Na42.84652.30212.3021

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 76.379 Na1 Cl3 Na4 76.379
Cl2 Na1 Cl3 103.621 Cl2 Na4 Cl3 103.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.644      
2 Cl -0.644      
3 Cl -0.644      
4 Na 0.644      


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 -32.148 0.000 0.000
y 0.000 -16.013 0.000
z 0.000 0.000 -53.538
Traceless
 xyz
x 2.627 0.000 0.000
y 0.000 26.830 0.000
z 0.000 0.000 -29.458
Polar
3z2-r2-58.915
x2-y2-16.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.405 0.000 0.000
y 0.000 2.001 0.000
z 0.000 0.000 2.168


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000