Sorry, I lost your molecule, please back up and select it again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/SDD

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/SDD
 hartrees
Energy at 0K-342.285895
Energy at 298.15K 
HF Energy-342.285895
Nuclear repulsion energy35.835658
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/SDD
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 738 738 90.81 7.80 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 368.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 368.7 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 wB97X-D/SDD
B
0.50657

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.707
F2 0.000 0.000 -1.021

Atom - Atom Distances (Å)
  Al1 F2
Al11.7277
F21.7277

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.604      
2 F -0.604      


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 1.925 1.925
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.243 0.000 0.000
y 0.000 -15.243 0.000
z 0.000 0.000 -22.542
Traceless
 xyz
x 3.650 0.000 0.000
y 0.000 3.650 0.000
z 0.000 0.000 -7.299
Polar
3z2-r2-14.598
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 5.148 0.000 0.000
y 0.000 5.148 0.000
z 0.000 0.000 4.592


<r2> (average value of r2) Å2
<r2> 26.915
(<r2>)1/2 5.188