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All results from a given calculation for MgCl2 (Magnesium dichloride)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-1117.597390
Energy at 298.15K-1117.597372
Nuclear repulsion energy134.509875
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/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 Σg 320 314 0.00      
2 Σu 621 610 138.65      
3 Πu 104 102 52.06      
3 Πu 104 102 52.06      

Unscaled Zero Point Vibrational Energy (zpe) 575.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 564.2 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/6-31G*
B
0.05102

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
Cl2 0.000 0.000 2.174
Cl3 0.000 0.000 -2.174

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.17362.1736
Cl22.17364.3472
Cl32.17364.3472

picture of Magnesium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Mg1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.441      
2 Cl -0.221      
3 Cl -0.221      


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 -33.397 0.000 0.000
y 0.000 -33.397 0.000
z 0.000 0.000 -48.583
Traceless
 xyz
x 7.593 0.000 0.000
y 0.000 7.593 0.000
z 0.000 0.000 -15.187
Polar
3z2-r2-30.373
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.513 0.000 0.000
y 0.000 4.513 0.000
z 0.000 0.000 8.885


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