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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-398.602427
Energy at 298.15K-398.602797
HF Energy-398.602427
Nuclear repulsion energy78.777687
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/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 614 552 0.00      
2 Σu 962 865 153.11      
3 Πu 150 135 149.41      
3 Πu 150 135 149.41      

Unscaled Zero Point Vibrational Energy (zpe) 938.4 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 843.2 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 HF/6-31G*
B
0.14944

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

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 1.723
F3 0.000 0.000 -1.723

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.72301.7230
F21.72303.4460
F31.72303.4460

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 1.286      
2 F -0.643      
3 F -0.643      


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 -14.794 0.000 0.000
y 0.000 -14.794 0.000
z 0.000 0.000 -33.605
Traceless
 xyz
x 9.406 0.000 0.000
y 0.000 9.406 0.000
z 0.000 0.000 -18.811
Polar
3z2-r2-37.622
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 1.379 0.000 0.000
y 0.000 1.379 0.000
z 0.000 0.000 1.616


<r2> (average value of r2) Å2
<r2> 66.593
(<r2>)1/2 8.160