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All results from a given calculation for AlH3 (aluminum trihydride)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-241.279217
Energy at 298.15K-241.281732
HF Energy-241.279217
Nuclear repulsion energy14.359393
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/STO-3G
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' 2458 2193 0.00      
2 A2" 844 753 411.26      
3 E' 2524 2252 127.94      
3 E' 2524 2252 127.94      
4 E' 981 875 268.43      
4 E' 981 875 268.43      

Unscaled Zero Point Vibrational Energy (zpe) 5154.8 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 4600.1 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 B3LYP/STO-3G
ABC
4.94900 4.94900 2.47450

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.501 0.000
H3 1.300 -0.751 0.000
H4 -1.300 -0.751 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.50111.50111.5011
H21.50112.59992.5999
H31.50112.59992.5999
H41.50112.59992.5999

picture of aluminum trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Al1 H3 120.000 H2 Al1 H4 120.000
H3 Al1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.756      
2 H -0.252      
3 H -0.252      
4 H -0.252      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.871 0.000 0.000
y 0.000 -14.871 0.000
z 0.000 0.000 -9.154
Traceless
 xyz
x -2.858 0.000 0.000
y 0.000 -2.858 0.000
z 0.000 0.000 5.717
Polar
3z2-r211.433
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.534 0.000 0.000
y 0.000 1.534 0.000
z 0.000 0.000 0.968


<r2> (average value of r2) Å2
<r2> 14.857
(<r2>)1/2 3.855