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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (Aluminum monofluoride cation)

using model chemistry: wB97X-D/CEP-121G

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 wB97X-D/CEP-121G
 hartrees
Energy at 0K-26.224825
Energy at 298.15K 
HF Energy-26.224825
Nuclear repulsion energy6.342579
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 wB97X-D/CEP-121G
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 677 677 88.14 7.68 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 338.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 338.6 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 wB97X-D/CEP-121G
B
0.49257

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.717
F2 0.000 0.000 -1.035

Atom - Atom Distances (Å)
  Al1 F2
Al11.7521
F21.7521

picture of Aluminum monofluoride cation state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.622      
2 F -0.622      


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 2.313 2.313
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.958 0.000 0.000
y 0.000 -13.958 0.000
z 0.000 0.000 -21.206
Traceless
 xyz
x 3.624 0.000 0.000
y 0.000 3.624 0.000
z 0.000 0.000 -7.249
Polar
3z2-r2-14.497
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 5.474 0.000 0.000
y 0.000 5.474 0.000
z 0.000 0.000 5.144


<r2> (average value of r2) Å2
<r2> 19.271
(<r2>)1/2 4.390