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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-243.420123
Energy at 298.15K-243.421170
HF Energy-243.420123
Nuclear repulsion energy8.718471
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/Def2TZVPP
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 1752 1731 76.12      
2 A1 741 732 174.16      
3 B2 1800 1778 290.10      

Unscaled Zero Point Vibrational Energy (zpe) 2146.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2120.5 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/Def2TZVPP
ABC
13.00493 4.37352 3.27286

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.111
H2 0.000 1.382 -0.719
H3 0.000 -1.382 -0.719

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.61171.6117
H21.61172.7636
H31.61172.7636

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 118.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.211      
2 H -0.105      
3 H -0.105      


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 0.420 0.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.126 0.000 0.000
y 0.000 -17.935 0.000
z 0.000 0.000 -16.983
Traceless
 xyz
x 5.333 0.000 0.000
y 0.000 -3.380 0.000
z 0.000 0.000 -1.952
Polar
3z2-r2-3.905
x2-y25.809
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.753 0.000 0.000
y 0.000 6.324 0.000
z 0.000 0.000 5.453


<r2> (average value of r2) Å2
<r2> 14.817
(<r2>)1/2 3.849