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All results from a given calculation for AlH (aluminum monohydride)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-242.927311
Energy at 298.15K-242.927343
Nuclear repulsion energy4.112436
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 B3PW91/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1649 1580 693.14      

Unscaled Zero Point Vibrational Energy (zpe) 824.4 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 790.1 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 B3PW91/6-31G**
B
6.20079

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.119
H2 0.000 0.000 -1.553

Atom - Atom Distances (Å)
  Al1 H2
Al11.6728
H21.6728

picture of aluminum monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.202      
2 H -0.202      


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 -0.243 0.243
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.099 0.000 0.000
y 0.000 -12.099 0.000
z 0.000 0.000 -19.771
Traceless
 xyz
x 3.836 0.000 0.000
y 0.000 3.836 0.000
z 0.000 0.000 -7.671
Polar
3z2-r2-15.343
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 11.753
(<r2>)1/2 3.428