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

using model chemistry: wB97X-D/cc-pVTZ

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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-242.973491
Energy at 298.15K-242.973523
HF Energy-242.973491
Nuclear repulsion energy4.142699
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 wB97X-D/cc-pVTZ
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 1650 1577 722.93      

Unscaled Zero Point Vibrational Energy (zpe) 824.8 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 788.5 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 wB97X-D/cc-pVTZ
B
6.29243

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

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 -1.541

Atom - Atom Distances (Å)
  Al1 H2
Al11.6597
H21.6597

picture of aluminum monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.162      
2 H -0.162      


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 0.007 0.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.328 0.000 0.000
y 0.000 -12.328 0.000
z 0.000 0.000 -19.945
Traceless
 xyz
x 3.809 0.000 0.000
y 0.000 3.809 0.000
z 0.000 0.000 -7.617
Polar
3z2-r2-15.234
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 6.323 0.000 0.000
y 0.000 6.323 0.000
z 0.000 0.000 6.782


<r2> (average value of r2) Å2
<r2> 11.846
(<r2>)1/2 3.442