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

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-243.620144
Energy at 298.15K-243.622640
HF Energy-243.620144
Nuclear repulsion energy13.627705
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 HF/6-31+G**
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' 2026 1832 0.00      
2 A2" 762 689 489.63      
3 E' 2019 1826 340.38      
3 E' 2019 1826 340.38      
4 E' 854 772 291.27      
4 E' 854 772 291.27      

Unscaled Zero Point Vibrational Energy (zpe) 4266.8 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 3858.1 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 HF/6-31+G**
ABC
4.45749 4.45749 2.22875

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.485 0.000
H3 1.286 -0.743 0.000
H4 -1.286 -0.743 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.48541.48541.4854
H21.48542.57272.5727
H31.48542.57272.5727
H41.48542.57272.5727

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.655      
2 H -0.218      
3 H -0.218      
4 H -0.218      


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 -0.004 0.003 0.000 0.005


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.726 0.000 0.000
y 0.000 -18.726 0.000
z 0.000 0.000 -11.470
Traceless
 xyz
x -3.628 0.000 0.000
y 0.000 -3.628 0.000
z 0.000 0.000 7.255
Polar
3z2-r214.510
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 3.956 0.000 0.000
y 0.000 3.956 0.000
z 0.000 0.000 2.169


<r2> (average value of r2) Å2
<r2> 17.690
(<r2>)1/2 4.206