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All results from a given calculation for AlF3 (Aluminum trifluoride)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-541.210246
Energy at 298.15K-541.211509
HF Energy-540.541970
Nuclear repulsion energy158.317813
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 CCD/6-311G**
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' 709 677 0.00      
2 A2" 307 293 173.52      
3 E' 993 949 195.46      
3 E' 993 949 195.46      
4 E' 250 238 43.42      
4 E' 250 238 43.42      

Unscaled Zero Point Vibrational Energy (zpe) 1751.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1672.4 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 CCD/6-311G**
ABC
0.21936 0.21936 0.10968

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
F2 0.000 1.642 0.000
F3 1.422 -0.821 0.000
F4 -1.422 -0.821 0.000

Atom - Atom Distances (Å)
  Al1 F2 F3 F4
Al11.64221.64221.6422
F21.64222.84432.8443
F31.64222.84432.8443
F41.64222.84432.8443

picture of Aluminum trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Al1 F3 120.000 F2 Al1 F4 120.000
F3 Al1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability