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

using model chemistry: M06-2X/6-31+G**

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 M06-2X/6-31+G**
 hartrees
Energy at 0K-107.385179
Energy at 298.15K-107.385247
HF Energy-107.385179
Nuclear repulsion energy9.055591
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 M06-2X/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 909 865 166.51      

Unscaled Zero Point Vibrational Energy (zpe) 454.4 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 432.7 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 M06-2X/6-31+G**
B
1.32162

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.394
Li2 0.000 0.000 -1.183

Atom - Atom Distances (Å)
  F1 Li2
F11.5778
Li21.5778

picture of lithium fluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.683      
2 Li 0.683      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -6.479 6.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.450 0.000 0.000
y 0.000 -7.450 0.000
z 0.000 0.000 -0.927
Traceless
 xyz
x -3.262 0.000 0.000
y 0.000 -3.262 0.000
z 0.000 0.000 6.523
Polar
3z2-r213.047
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.057 0.000 0.000
y 0.000 1.057 0.000
z 0.000 0.000 1.235


<r2> (average value of r2) Å2
<r2> 8.896
(<r2>)1/2 2.983