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

using model chemistry: CCD/6-311G**

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 CCD/6-311G**
 hartrees
Energy at 0K-399.109649
Energy at 298.15K-399.109975
HF Energy-398.667211
Nuclear repulsion energy77.114066
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 CCD/6-311G**
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 573 547 0.00      
2 Σu 912 871 121.23      
3 Πu 144 138 145.87      
3 Πu 144 138 145.87      

Unscaled Zero Point Vibrational Energy (zpe) 886.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 846.5 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 CCD/6-311G**
B
0.14320

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

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 1.760
F3 0.000 0.000 -1.760

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.76021.7602
F21.76023.5203
F31.76023.5203

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