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All results from a given calculation for AlF (Aluminum monofluoride)

using model chemistry: HF/CEP-31G

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 HF/CEP-31G
 hartrees
Energy at 0K-25.822423
Energy at 298.15K 
HF Energy-25.822423
Nuclear repulsion energy6.332008
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 HF/CEP-31G
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 708 638 139.97 10.32 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 353.9 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 319.0 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 HF/CEP-31G
B
0.49093

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.718
F2 0.000 0.000 -1.037

Atom - Atom Distances (Å)
  Al1 F2
Al11.7550
F21.7550

picture of Aluminum monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.697      
2 F -0.697      


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 2.527 2.527
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.063 0.000 0.000
y 0.000 -14.063 0.000
z 0.000 0.000 -22.566
Traceless
 xyz
x 4.251 0.000 0.000
y 0.000 4.251 0.000
z 0.000 0.000 -8.503
Polar
3z2-r2-17.006
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 5.790 0.000 0.000
y 0.000 5.790 0.000
z 0.000 0.000 4.624


<r2> (average value of r2) Å2
<r2> 19.629
(<r2>)1/2 4.430