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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-1261.065596
Energy at 298.15K-1261.066427
HF Energy-1260.535073
Nuclear repulsion energy243.983924
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 MP3=FULL/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 932 874 146.51      
2 A1 454 426 10.63      
3 A1 160 150 9.35      
4 B1 241 226 74.36      
5 B2 660 619 244.98      
6 B2 213 200 27.36      

Unscaled Zero Point Vibrational Energy (zpe) 1329.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1247.6 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 MP3=FULL/6-31G*
ABC
0.15419 0.07442 0.05020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.354
F2 0.000 0.000 1.995
Cl3 0.000 1.803 -0.663
Cl4 0.000 -1.803 -0.663

Atom - Atom Distances (Å)
  Al1 F2 Cl3 Cl4
Al11.64112.06982.0698
F21.64113.21173.2117
Cl32.06983.21173.6056
Cl42.06983.21173.6056

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 119.423 F2 Al1 Cl4 119.423
Cl3 Al1 Cl4 121.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability