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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-399.118858
Energy at 298.15K-399.119208
HF Energy-398.651821
Nuclear repulsion energy76.687127
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 CCSD(T)/aug-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 559 538        
2 Σu 871 838        
3 Πu 157 151        
3 Πu 157 151        

Unscaled Zero Point Vibrational Energy (zpe) 871.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 838.8 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 CCSD(T)/aug-cc-pVDZ
B
0.14164

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-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 1.770
F3 0.000 0.000 -1.770

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.76981.7698
F21.76983.5396
F31.76983.5396

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