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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-243.408931
Energy at 298.15K-243.409975
HF Energy-243.408931
Nuclear repulsion energy8.647114
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/cc-pVDZ
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 1716 1706 64.92      
2 A1 734 730 163.88      
3 B2 1768 1757 283.21      

Unscaled Zero Point Vibrational Energy (zpe) 2109.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2096.9 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/cc-pVDZ
ABC
12.80855 4.30038 3.21947

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.112
H2 0.000 1.395 -0.726
H3 0.000 -1.395 -0.726

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.62681.6268
H21.62682.7891
H31.62682.7891

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 118.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.148      
2 H -0.074      
3 H -0.074      


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 0.385 0.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.187 0.000 0.000
y 0.000 -17.750 0.000
z 0.000 0.000 -16.874
Traceless
 xyz
x 5.125 0.000 0.000
y 0.000 -3.219 0.000
z 0.000 0.000 -1.906
Polar
3z2-r2-3.812
x2-y25.563
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.879 0.000 0.000
y 0.000 5.784 0.000
z 0.000 0.000 4.458


<r2> (average value of r2) Å2
<r2> 14.852
(<r2>)1/2 3.854