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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G
 hartrees
Energy at 0K-2212.814796
Energy at 298.15K 
HF Energy-2212.678410
Nuclear repulsion energy305.737013
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=FULLultrafine/3-21G
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' 772 772 0.00 11.31 0.04 0.08
2 A2" 192 192 61.95 0.00 0.75 0.86
3 E' 872 872 44.88 1.59 0.75 0.86
3 E' 872 872 44.88 1.59 0.75 0.86
4 E' 240 240 31.20 1.36 0.75 0.86
4 E' 240 240 31.20 1.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1593.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1593.1 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 B2PLYP=FULLultrafine/3-21G
ABC
0.20674 0.20674 0.10337

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.692 0.000
F3 1.465 -0.846 0.000
F4 -1.465 -0.846 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.69151.69151.6915
F21.69152.92982.9298
F31.69152.92982.9298
F41.69152.92982.9298

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