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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-398.989266
Energy at 298.15K-398.989595
HF Energy-398.601975
Nuclear repulsion energy77.782637
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 QCISD/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 590 556 0.00      
2 Σu 929 875 112.73      
3 Πu 143 134 126.11      
3 Πu 143 134 126.11      

Unscaled Zero Point Vibrational Energy (zpe) 902.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 849.5 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 QCISD/6-31G**
B
0.14569

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.745
F3 0.000 0.000 -1.745

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.74501.7450
F21.74503.4901
F31.74503.4901

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