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

using model chemistry: HF/3-21G

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/3-21G
 hartrees
Energy at 0K-396.389549
Energy at 298.15K-396.389902
HF Energy-396.389549
Nuclear repulsion energy78.829535
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/3-21G
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 612 554 0.00      
2 Σu 969 877 96.13      
3 Πu 142 129 150.76      
3 Πu 142 129 150.76      

Unscaled Zero Point Vibrational Energy (zpe) 932.5 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 844.5 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/3-21G
B
0.14964

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

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 1.722
F3 0.000 0.000 -1.722

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.72191.7219
F21.72193.4437
F31.72193.4437

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 1.245      
2 F -0.622      
3 F -0.622      


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 -14.455 0.000 0.000
y 0.000 -14.455 0.000
z 0.000 0.000 -35.245
Traceless
 xyz
x 10.395 0.000 0.000
y 0.000 10.395 0.000
z 0.000 0.000 -20.790
Polar
3z2-r2-41.579
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 0.814 0.000 0.000
y 0.000 0.814 0.000
z 0.000 0.000 1.759


<r2> (average value of r2) Å2
<r2> 66.724
(<r2>)1/2 8.168