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All results from a given calculation for AlCl3 (Aluminum trichloride)

using model chemistry: B3LYP/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 B3LYP/6-31+G**
 hartrees
Energy at 0K-1623.237454
Energy at 298.15K-1623.237963
Nuclear repulsion energy294.962726
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 B3LYP/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' 376 363 0.00      
2 A2" 199 192 39.11      
3 E' 611 589 195.23      
3 E' 611 589 195.24      
4 E' 147 141 8.37      
4 E' 147 141 8.37      

Unscaled Zero Point Vibrational Energy (zpe) 1045.3 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1007.9 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 B3LYP/6-31+G**
ABC
0.07375 0.07375 0.03688

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
Cl2 0.000 2.087 0.000
Cl3 1.808 -1.044 0.000
Cl4 -1.808 -1.044 0.000

Atom - Atom Distances (Å)
  Al1 Cl2 Cl3 Cl4
Al12.08752.08752.0875
Cl22.08753.61563.6156
Cl32.08753.61563.6156
Cl42.08753.61563.6156

picture of Aluminum trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Al1 Cl3 120.000 Cl2 Al1 Cl4 120.000
Cl3 Al1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.566     0.900
2 Cl -0.189     -0.300
3 Cl -0.189     -0.299
4 Cl -0.189     -0.300


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 0.008 0.003 0.000 0.009


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -54.549 0.000 0.000
y 0.000 -54.549 0.000
z 0.000 0.000 -47.071
Traceless
 xyz
x -3.739 0.000 0.000
y 0.000 -3.739 0.000
z 0.000 0.000 7.478
Polar
3z2-r214.955
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 9.171 0.000 0.000
y 0.000 9.171 0.000
z 0.000 0.000 5.457


<r2> (average value of r2) Å2
<r2> 254.751
(<r2>)1/2 15.961