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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-243.552661
Energy at 298.15K-243.553723
HF Energy-243.552661
Nuclear repulsion energy8.764467
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 wB97X-D/TZVP
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 1869 1785 89.03      
2 A1 774 739 231.16      
3 B2 1905 1819 375.67      

Unscaled Zero Point Vibrational Energy (zpe) 2274.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 2171.8 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 wB97X-D/TZVP
ABC
13.11541 4.42317 3.30766

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.110
H2 0.000 1.376 -0.717
H3 0.000 -1.376 -0.717

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.60501.6050
H21.60502.7513
H31.60502.7513

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 117.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.372      
2 H -0.186      
3 H -0.186      


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 0.577 0.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.919 0.000 0.000
y 0.000 -18.117 0.000
z 0.000 0.000 -16.767
Traceless
 xyz
x 5.523 0.000 0.000
y 0.000 -3.775 0.000
z 0.000 0.000 -1.748
Polar
3z2-r2-3.497
x2-y26.198
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.522 0.000 0.000
y 0.000 6.059 0.000
z 0.000 0.000 4.177


<r2> (average value of r2) Å2
<r2> 14.714
(<r2>)1/2 3.836