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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-399.252149
Energy at 298.15K-399.252521
HF Energy-398.701469
Nuclear repulsion energy77.416310
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/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 576 542 0.00      
2 Σu 902 849 154.38      
3 Πu 158 149 141.15      
3 Πu 158 149 141.15      

Unscaled Zero Point Vibrational Energy (zpe) 897.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 844.3 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 CCSD/cc-pVTZ
B
0.14432

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.753
F3 0.000 0.000 -1.753

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.75331.7533
F21.75333.5066
F31.75333.5066

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