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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-2222.790386
Energy at 298.15K-2222.791603
HF Energy-2221.845877
Nuclear repulsion energy299.381933
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/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' 677 656        
2 A2" 206 200        
3 E' 770 747        
3 E' 770 747        
4 E' 190 184        
4 E' 189 184        

Unscaled Zero Point Vibrational Energy (zpe) 1401.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1358.4 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/cc-pVTZ
ABC
0.19825 0.19825 0.09913

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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 1.727 0.000
F3 1.496 -0.864 0.000
F4 -1.496 -0.864 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.72741.72741.7274
F21.72742.99192.9919
F31.72742.99192.9919
F41.72742.99192.9919

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