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

using model chemistry: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-396.725512
Energy at 298.15K-396.725934
HF Energy-396.475319
Nuclear repulsion energy79.413646
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 CID/3-21G*
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 655 610 0.00      
2 Σu 1037 965 79.71      
3 Πu 154 143 126.04      
3 Πu 154 143 126.04      

Unscaled Zero Point Vibrational Energy (zpe) 999.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 930.2 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 CID/3-21G*
B
0.15187

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

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 1.709
F3 0.000 0.000 -1.709

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.70921.7092
F21.70923.4184
F31.70923.4184

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