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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-341.449431
Energy at 298.15K 
HF Energy-341.449431
Nuclear repulsion energy37.156492
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/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 833 754 130.51 5.81 0.48 0.64

Unscaled Zero Point Vibrational Energy (zpe) 416.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 376.9 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/6-311G*
B
0.54460

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.682
F2 0.000 0.000 -0.985

Atom - Atom Distances (Å)
  Al1 F2
Al11.6663
F21.6663

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.585      
2 F -0.585      


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 1.398 1.398
CHELPG        
AIM        
ESP 0.000 0.000 2.555 2.555


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.353 0.000 0.000
y 0.000 -15.353 0.000
z 0.000 0.000 -22.368
Traceless
 xyz
x 3.508 0.000 0.000
y 0.000 3.508 0.000
z 0.000 0.000 -7.016
Polar
3z2-r2-14.031
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 5.698 0.000 0.000
y 0.000 5.698 0.000
z 0.000 0.000 4.361


<r2> (average value of r2) Å2
<r2> 25.816
(<r2>)1/2 5.081