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All results from a given calculation for MgF2 (Magnesium fluoride)

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-398.626324
Energy at 298.15K-398.626619
HF Energy-398.626324
Nuclear repulsion energy76.803020
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 HF/SDD
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 556 501 0.00      
2 Σu 880 792 121.56      
3 Πu 143 129 189.82      
3 Πu 143 129 189.82      

Unscaled Zero Point Vibrational Energy (zpe) 861.1 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 775.3 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 HF/SDD
B
0.14205

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
F2 0.000 0.000 1.767
F3 0.000 0.000 -1.767

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.76731.7673
F21.76733.5346
F31.76733.5346

picture of Magnesium fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Mg1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 1.558      
2 F -0.779      
3 F -0.779      


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 -14.966 0.000 0.000
y 0.000 -14.966 0.000
z 0.000 0.000 -39.761
Traceless
 xyz
x 12.398 0.000 0.000
y 0.000 12.398 0.000
z 0.000 0.000 -24.795
Polar
3z2-r2-49.591
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 0.838 0.000 0.000
y 0.000 0.838 0.000
z 0.000 0.000 1.609


<r2> (average value of r2) Å2
<r2> 70.730
(<r2>)1/2 8.410