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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-901.019778
Energy at 298.15K-901.020833
HF Energy-900.492662
Nuclear repulsion energy197.080632
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 MP2/6-31G**
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 857 803 174.66      
2 A1 524 491 50.41      
3 A1 248 232 33.29      
4 B1 271 254 104.98      
5 B2 984 922 133.04      
6 B2 194 182 17.11      

Unscaled Zero Point Vibrational Energy (zpe) 1538.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1441.2 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 MP2/6-31G**
ABC
0.22087 0.10568 0.07148

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 -0.418
Cl2 0.000 0.000 1.648
F3 0.000 1.417 -1.255
F4 0.000 -1.417 -1.255

Atom - Atom Distances (Å)
  Al1 Cl2 F3 F4
Al12.06611.64601.6460
Cl22.06613.23053.2305
F31.64603.23052.8346
F41.64603.23052.8346

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 120.563 Cl2 Al1 F4 120.563
F3 Al1 F4 118.875
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability