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All results from a given calculation for AlCl (Aluminum monochloride)

using model chemistry: HF/6-311G**

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 HF/6-311G**
 hartrees
Energy at 0K-701.489898
Energy at 298.15K-701.489789
HF Energy-701.489898
Nuclear repulsion energy54.226450
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/6-311G**
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 472 429 176.99      

Unscaled Zero Point Vibrational Energy (zpe) 235.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 214.3 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/6-311G**
B
0.23797

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 -1.222
Cl2 0.000 0.000 0.935

Atom - Atom Distances (Å)
  Al1 Cl2
Al12.1567
Cl22.1567

picture of Aluminum monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.470      
2 Cl -0.470      


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 -2.093 2.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.391 0.000 0.000
y 0.000 -24.391 0.000
z 0.000 0.000 -30.097
Traceless
 xyz
x 2.853 0.000 0.000
y 0.000 2.853 0.000
z 0.000 0.000 -5.707
Polar
3z2-r2-11.413
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 6.201 0.000 0.000
y 0.000 6.201 0.000
z 0.000 0.000 8.078


<r2> (average value of r2) Å2
<r2> 50.686
(<r2>)1/2 7.119