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All results from a given calculation for LiF (lithium fluoride)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-107.198586
Energy at 298.15K-107.198665
HF Energy-106.968512
Nuclear repulsion energy9.087549
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 MP4/6-311G**
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 954 925        

Unscaled Zero Point Vibrational Energy (zpe) 476.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 462.4 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 MP4/6-311G**
B
1.33152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.393
Li2 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  F1 Li2
F11.5719
Li21.5719

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