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All results from a given calculation for AlF2Cl (Aluminum chloride difluoride)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-896.543959
Energy at 298.15K-896.545073
HF Energy-896.126310
Nuclear repulsion energy197.993412
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 MP2/3-21G*
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 915 871 143.08      
2 A1 534 508 58.94      
3 A1 248 236 34.41      
4 B1 272 259 101.58      
5 B2 1066 1014 97.12      
6 B2 209 199 16.83      

Unscaled Zero Point Vibrational Energy (zpe) 1621.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1542.7 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 MP2/3-21G*
ABC
0.22467 0.10607 0.07205

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 -0.419
Cl2 0.000 0.000 1.646
F3 0.000 1.405 -1.252
F4 0.000 -1.405 -1.252

Atom - Atom Distances (Å)
  Al1 Cl2 F3 F4
Al12.06421.63361.6336
Cl22.06423.22013.2201
F31.63363.22012.8105
F41.63363.22012.8105

picture of Aluminum chloride difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Al1 F3 120.660 Cl2 Al1 F4 120.660
F3 Al1 F4 118.680
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability