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All results from a given calculation for GaF3 (Gallium trifluoride)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-2222.418572
Energy at 298.15K-2222.419757
HF Energy-2221.720710
Nuclear repulsion energy295.355870
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 MP4/6-311G**
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' 654 634        
2 A2" 207 200        
3 E' 750 727        
3 E' 750 727        
4 E' 189 183        
4 E' 189 183        

Unscaled Zero Point Vibrational Energy (zpe) 1368.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1327.2 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 MP4/6-311G**
ABC
0.19296 0.19296 0.09648

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.751 0.000
F3 1.516 -0.875 0.000
F4 -1.516 -0.875 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.75091.75091.7509
F21.75093.03273.0327
F31.75093.03273.0327
F41.75093.03273.0327

picture of Gallium trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Ga1 F3 120.000 F2 Ga1 F4 120.000
F3 Ga1 F4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability