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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-2222.628628
Energy at 298.15K-2222.629832
HF Energy-2221.807097
Nuclear repulsion energy298.438227
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 CCSD(T)/TZVP
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' 664 639        
2 A2" 209 202        
3 E' 750 722        
3 E' 750 722        
4 E' 192 185        
4 E' 192 184        

Unscaled Zero Point Vibrational Energy (zpe) 1378.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1326.9 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 CCSD(T)/TZVP
ABC
0.19701 0.19701 0.09850

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.733 0.000
F3 1.501 -0.866 0.000
F4 -1.501 -0.866 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.73281.73281.7328
F21.73283.00133.0013
F31.73283.00133.0013
F41.73283.00133.0013

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