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All results from a given calculation for AlFCl2 (Aluminum dichloride fluoride)

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 C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-1261.030761
Energy at 298.15K 
HF Energy-1260.541719
Nuclear repulsion energy242.985772
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
0.15236 0.07405 0.04983

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.345
F2 0.000 0.000 2.009
Cl3 0.000 1.804 -0.664
Cl4 0.000 -1.804 -0.664

Atom - Atom Distances (Å)
  Al1 F2 Cl3 Cl4
Al11.66402.06672.0667
F21.66403.22423.2242
Cl32.06673.22423.6083
Cl42.06673.22423.6083

picture of Aluminum dichloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Al1 Cl3 119.198 F2 Al1 Cl4 119.198
Cl3 Al1 Cl4 121.604
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability