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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-541.040015
Energy at 298.15K-541.041275
HF Energy-540.449152
Nuclear repulsion energy158.019583
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 MP4/6-31G*
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' 705 673        
2 A2" 301 287        
3 E' 989 944        
3 E' 989 944        
4 E' 260 248        
4 E' 260 248        

Unscaled Zero Point Vibrational Energy (zpe) 1751.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1672.1 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 MP4/6-31G*
ABC
0.21850 0.21850 0.10925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
F2 0.000 1.645 0.000
F3 1.425 -0.823 0.000
F4 -1.425 -0.823 0.000

Atom - Atom Distances (Å)
  Al1 F2 F3 F4
Al11.64541.64541.6454
F21.64542.84992.8499
F31.64542.84992.8499
F41.64542.84992.8499

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