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 Al2 (Aluminum diatomic)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
2 1 yes D*H 1Σg

State 1 (3Σg)

Jump to S2C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-3.909782
Energy at 298.15K-3.909283
HF Energy-3.909782
Nuclear repulsion energy1.668689
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 235 226 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 117.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 113.1 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/LANL2DZ
B
0.15340

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.427
Al2 0.000 0.000 -1.427

Atom - Atom Distances (Å)
  Al1 Al2
Al12.8541
Al22.8541

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.000      
2 Al 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.427 0.000 0.000
y 0.000 -27.768 0.000
z 0.000 0.000 -29.749
Traceless
 xyz
x 8.332 0.000 0.000
y 0.000 -2.680 0.000
z 0.000 0.000 -5.652
Polar
3z2-r2-11.304
x2-y27.341
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.650 0.000 0.000
y 0.000 7.306 0.000
z 0.000 0.000 27.832


<r2> (average value of r2) Å2
<r2> 28.446
(<r2>)1/2 5.333

State 2 (1Σg)

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-3.896093
Energy at 298.15K-3.895528
Nuclear repulsion energy1.480688
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 190 182 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 94.9 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 91.2 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/LANL2DZ
B
0.12078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.608
Al2 0.000 0.000 -1.608

Atom - Atom Distances (Å)
  Al1 Al2
Al13.2165
Al23.2165

picture of Aluminum diatomic state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.000      
2 Al 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.756 0.000 0.000
y 0.000 -20.756 0.000
z 0.000 0.000 -41.842
Traceless
 xyz
x 10.543 0.000 0.000
y 0.000 10.543 0.000
z 0.000 0.000 -21.086
Polar
3z2-r2-42.172
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 11.729 0.000 0.000
y 0.000 11.729 0.000
z 0.000 0.000 32.544


<r2> (average value of r2) Å2
<r2> 32.873
(<r2>)1/2 5.733