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

using model chemistry: HF/6-31G**

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 HF/6-31G**
 hartrees
Energy at 0K-316.722178
Energy at 298.15K-316.722154
HF Energy-316.722178
Nuclear repulsion energy32.426908
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/6-31G**
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 809 731 45.77      

Unscaled Zero Point Vibrational Energy (zpe) 404.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 365.3 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/6-31G**
B
0.58280

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.647
O2 0.000 0.000 -1.051

Atom - Atom Distances (Å)
  Al1 O2
Al11.6972
O21.6972

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.584      
2 O -0.584      


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 2.150 2.150
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.171 0.000 0.000
y 0.000 -16.171 0.000
z 0.000 0.000 -20.358
Traceless
 xyz
x 2.094 0.000 0.000
y 0.000 2.094 0.000
z 0.000 0.000 -4.188
Polar
3z2-r2-8.375
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 3.927 0.000 0.000
y 0.000 3.927 0.000
z 0.000 0.000 7.808


<r2> (average value of r2) Å2
<r2> 25.237
(<r2>)1/2 5.024