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

using model chemistry: MP4/cc-pVDZ

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 MP4/cc-pVDZ
 hartrees
Energy at 0K-399.045546
Energy at 298.15K-399.045846
HF Energy-398.623188
Nuclear repulsion energy76.960914
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 MP4/cc-pVDZ
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 566 548        
2 Σu 895 866        
3 Πu 139 134        
3 Πu 139 134        

Unscaled Zero Point Vibrational Energy (zpe) 869.7 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 840.9 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 MP4/cc-pVDZ
B
0.14266

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

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 1.764
F3 0.000 0.000 -1.764

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.76351.7635
F21.76353.5270
F31.76353.5270

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