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

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-2224.184100
Energy at 298.15K 
HF Energy-2223.841596
Nuclear repulsion energy299.795070
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/daug-cc-pVTZ
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' 672 672 0.00 14.64 0.04 0.08
2 A2" 204 204 62.75 0.00 0.75 0.86
3 E' 753 753 108.95 1.63 0.75 0.86
3 E' 753 753 108.90 1.63 0.75 0.86
4 E' 191 191 30.61 0.70 0.75 0.86
4 E' 191 191 30.65 0.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1381.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1381.8 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/daug-cc-pVTZ
ABC
0.19878 0.19878 0.09939

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.725 0.000
F3 1.494 -0.863 0.000
F4 -1.494 -0.863 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.72511.72511.7251
F21.72512.98792.9879
F31.72512.98792.9879
F41.72512.98792.9879

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