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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-243.559175
Energy at 298.15K-243.560235
HF Energy-243.559175
Nuclear repulsion energy8.785109
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/aug-cc-pVTZ
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 1864 1783 99.44      
2 A1 767 734 211.70      
3 B2 1900 1818 354.35      

Unscaled Zero Point Vibrational Energy (zpe) 2265.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2167.1 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 wB97X-D/aug-cc-pVTZ
ABC
13.23622 4.43708 3.32310

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.110
H2 0.000 1.373 -0.714
H3 0.000 -1.373 -0.714

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.60121.6012
H21.60122.7458
H31.60122.7458

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 118.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.365      
2 H -0.183      
3 H -0.183      


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 0.408 0.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.934 0.000 0.000
y 0.000 -17.900 0.000
z 0.000 0.000 -17.049
Traceless
 xyz
x 5.540 0.000 0.000
y 0.000 -3.409 0.000
z 0.000 0.000 -2.132
Polar
3z2-r2-4.263
x2-y25.966
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.386 0.000 0.000
y 0.000 6.601 0.000
z 0.000 0.000 6.374


<r2> (average value of r2) Å2
<r2> 14.708
(<r2>)1/2 3.835