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All results from a given calculation for AlH2 (aluminum dihydride)

using model chemistry: PBEPBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-242.057035
Energy at 298.15K-242.058065
HF Energy-242.057035
Nuclear repulsion energy8.582514
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 PBEPBE/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1742 1726 58.27      
2 A1 702 696 186.76      
3 B2 1797 1780 272.86      

Unscaled Zero Point Vibrational Energy (zpe) 2120.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2101.0 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 PBEPBE/3-21G
ABC
12.43928 4.25777 3.17203

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.113
H2 0.000 1.402 -0.737
H3 0.000 -1.402 -0.737

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.63921.6392
H21.63922.8030
H31.63922.8030

picture of aluminum dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Al1 H3 117.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.280      
2 H -0.140      
3 H -0.140      


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 0.361 0.361
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.181 0.000 0.000
y 0.000 -18.278 0.000
z 0.000 0.000 -17.068
Traceless
 xyz
x 5.492 0.000 0.000
y 0.000 -3.654 0.000
z 0.000 0.000 -1.838
Polar
3z2-r2-3.676
x2-y26.097
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.227 0.000 0.000
y 0.000 5.099 0.000
z 0.000 0.000 3.643


<r2> (average value of r2) Å2
<r2> 15.076
(<r2>)1/2 3.883