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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-2221.889928
Energy at 298.15K 
HF Energy-2221.683634
Nuclear repulsion energy298.637649
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 B2PLYP=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' 666 666 0.00 10.36 0.04 0.09
2 A2" 201 201 56.55 0.00 0.75 0.86
3 E' 758 758 75.69 1.33 0.75 0.86
3 E' 758 758 75.69 1.33 0.75 0.86
4 E' 184 184 29.99 0.76 0.75 0.86
4 E' 184 184 29.99 0.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1375.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1375.5 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 B2PLYP=FULL/6-31G**
ABC
0.19725 0.19725 0.09863

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.732 0.000
F3 1.500 -0.866 0.000
F4 -1.500 -0.866 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.73171.73171.7317
F21.73172.99952.9995
F31.73172.99952.9995
F41.73172.99952.9995

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