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

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-3.136512
Energy at 298.15K-3.137565
HF Energy-3.136512
Nuclear repulsion energy2.158021
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/CEP-31G*
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 1791 1729 65.92      
2 A1 763 737 201.11      
3 B2 1834 1771 378.68      

Unscaled Zero Point Vibrational Energy (zpe) 2193.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2118.5 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/CEP-31G*
ABC
12.84049 4.38545 3.26899

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.335
H2 0.000 1.381 -0.502
H3 0.000 -1.381 -0.502

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.61461.6146
H21.61462.7619
H31.61462.7619

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 117.581
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.066      
2 H -0.033      
3 H -0.033      


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 0.161 0.161
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.435 0.000 0.000
y 0.000 -16.135 0.000
z 0.000 0.000 -15.283
Traceless
 xyz
x 5.274 0.000 0.000
y 0.000 -3.276 0.000
z 0.000 0.000 -1.997
Polar
3z2-r2-3.995
x2-y25.700
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.757 0.000 0.000
y 0.000 4.447 0.000
z 0.000 0.000 3.142


<r2> (average value of r2) Å2
<r2> 13.368
(<r2>)1/2 3.656