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All results from a given calculation for MgF (Magnesium monofluoride)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-299.273282
Energy at 298.15K 
HF Energy-299.084181
Nuclear repulsion energy32.644337
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.51881

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.749
F2 0.000 0.000 -0.998

Atom - Atom Distances (Å)
  Mg1 F2
Mg11.7472
F21.7472

picture of Magnesium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability