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

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-244.023712
Energy at 298.15K-244.026095
HF Energy-244.023712
Nuclear repulsion energy13.435806
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/6-31G*
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' 1869 1842 0.00      
2 A2" 677 667 276.37      
3 E' 1888 1861 256.54      
3 E' 1888 1861 256.61      
4 E' 752 741 188.11      
4 E' 752 741 188.13      

Unscaled Zero Point Vibrational Energy (zpe) 3912.3 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3856.4 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/6-31G*
ABC
4.33284 4.33284 2.16642

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.604 0.000
H3 1.389 -0.802 0.000
H4 -1.389 -0.802 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.60431.60431.6043
H21.60432.77872.7787
H31.60432.77872.7787
H41.60432.77872.7787

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 PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.252      
2 H -0.084      
3 H -0.084      
4 H -0.084      


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 -17.918 0.000 0.000
y 0.000 -17.918 0.000
z 0.000 0.000 -11.967
Traceless
 xyz
x -2.975 0.000 0.000
y 0.000 -2.975 0.000
z 0.000 0.000 5.951
Polar
3z2-r211.902
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 4.173 0.000 0.000
y 0.000 4.173 0.000
z 0.000 0.000 2.591


<r2> (average value of r2) Å2
<r2> 17.673
(<r2>)1/2 4.204