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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-399.042821
Energy at 298.15K-399.043126
HF Energy-398.623267
Nuclear repulsion energy77.050355
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 MP2=FULL/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 569 541 0.00      
2 Σu 897 852 96.58      
3 Πu 140 133 136.11      
3 Πu 140 133 136.11      

Unscaled Zero Point Vibrational Energy (zpe) 872.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 829.1 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 MP2=FULL/cc-pVDZ
B
0.14296

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.762
F3 0.000 0.000 -1.762

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.76161.7616
F21.76163.5233
F31.76163.5233

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