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All results from a given calculation for AlO (Aluminum monoxide)

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-317.653139
Energy at 298.15K-317.653153
HF Energy-317.653139
Nuclear repulsion energy33.543435
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 B3LYP/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 940 909 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 470.2 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 454.6 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 B3LYP/6-311G**
B
0.62363

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.625
O2 0.000 0.000 -1.016

Atom - Atom Distances (Å)
  Al1 O2
Al11.6407
O21.6407

picture of Aluminum monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.533      
2 O -0.533      


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 3.790 3.790
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.926 0.000 0.000
y 0.000 -15.926 0.000
z 0.000 0.000 -18.955
Traceless
 xyz
x 1.514 0.000 0.000
y 0.000 1.514 0.000
z 0.000 0.000 -3.028
Polar
3z2-r2-6.057
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 5.406 0.000 0.000
y 0.000 5.406 0.000
z 0.000 0.000 7.078


<r2> (average value of r2) Å2
<r2> 23.909
(<r2>)1/2 4.890