return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-1621.015066
Energy at 298.15K 
HF Energy-1620.577986
Nuclear repulsion energy297.180391
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.07487 0.07487 0.03743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
Cl2 0.000 2.076 0.000
Cl3 1.797 -1.038 0.000
Cl4 -1.797 -1.038 0.000

Atom - Atom Distances (Å)
  Al1 Cl2 Cl3 Cl4
Al12.07562.07562.0756
Cl22.07563.59503.5950
Cl32.07563.59503.5950
Cl42.07563.59503.5950

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