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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-299.772820
Energy at 298.15K-299.772951
HF Energy-299.772820
Nuclear repulsion energy32.096426
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 HSEh1PBE/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 688 657 80.53      

Unscaled Zero Point Vibrational Energy (zpe) 343.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 328.3 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 HSEh1PBE/6-31+G**
B
0.50154

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.763
F2 0.000 0.000 -1.017

Atom - Atom Distances (Å)
  Mg1 F2
Mg11.7806
F21.7806

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