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

using model chemistry: B97D3/6-311+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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-243.556099
Energy at 298.15K-243.557149
HF Energy-243.556099
Nuclear repulsion energy8.711873
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 B97D3/6-311+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 1743 1720 99.22      
2 A1 748 738 177.42      
3 B2 1785 1762 331.57      

Unscaled Zero Point Vibrational Energy (zpe) 2138.0 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 2110.2 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 B97D3/6-311+G(3df,2p)
ABC
12.92486 4.37407 3.26808

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.111
H2 0.000 1.383 -0.723
H3 0.000 -1.383 -0.723

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.61481.6148
H21.61482.7655
H31.61482.7655

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 117.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.284      
2 H -0.142      
3 H -0.142      


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 0.442 0.442
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.006 0.000 0.000
y 0.000 -18.008 0.000
z 0.000 0.000 -16.905
Traceless
 xyz
x 5.451 0.000 0.000
y 0.000 -3.553 0.000
z 0.000 0.000 -1.898
Polar
3z2-r2-3.796
x2-y26.002
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.067 0.000 0.000
y 0.000 6.594 0.000
z 0.000 0.000 6.194


<r2> (average value of r2) Å2
<r2> 14.798
(<r2>)1/2 3.847