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

using model chemistry: B3LYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-243.590913
Energy at 298.15K-243.591973
HF Energy-243.590913
Nuclear repulsion energy8.798196
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 B3LYP/6-311+G(3df,2p)
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 1817 1757 94.63      
2 A1 771 746 200.87      
3 B2 1860 1799 329.44      

Unscaled Zero Point Vibrational Energy (zpe) 2224.2 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 2150.8 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 B3LYP/6-311+G(3df,2p)
ABC
13.26048 4.45191 3.33295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.110
H2 0.000 1.371 -0.714
H3 0.000 -1.371 -0.714

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.59891.5989
H21.59892.7412
H31.59892.7412

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 118.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.267      
2 H -0.134      
3 H -0.134      


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 0.507 0.507
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.980 0.000 0.000
y 0.000 -18.072 0.000
z 0.000 0.000 -16.959
Traceless
 xyz
x 5.535 0.000 0.000
y 0.000 -3.602 0.000
z 0.000 0.000 -1.933
Polar
3z2-r2-3.866
x2-y26.091
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.912 0.000 0.000
y 0.000 6.371 0.000
z 0.000 0.000 6.099


<r2> (average value of r2) Å2
<r2> 14.720
(<r2>)1/2 3.837