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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-399.275418
Energy at 298.15K-399.275742
HF Energy-398.706890
Nuclear repulsion energy77.125607
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/aug-cc-pVTZ
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 560 539 0.00      
2 Σu 875 842 169.18      
3 Πu 148 143 143.48      
3 Πu 148 143 143.48      

Unscaled Zero Point Vibrational Energy (zpe) 865.9 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 833.3 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/aug-cc-pVTZ
B
0.14324

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

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
Mg11.75991.7599
F21.75993.5198
F31.75993.5198

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