return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-2222.595500
Energy at 298.15K-2222.596740
HF Energy-2221.807518
Nuclear repulsion energy299.604933
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 CCD/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' 679 644 0.00      
2 A2" 214 203 80.20      
3 E' 766 726 115.68      
3 E' 766 726 115.68      
4 E' 195 185 38.25      
4 E' 195 185 38.25      

Unscaled Zero Point Vibrational Energy (zpe) 1407.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1334.2 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 CCD/TZVP
ABC
0.19853 0.19853 0.09927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.726 0.000
F3 1.495 -0.863 0.000
F4 -1.495 -0.863 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.72611.72611.7261
F21.72612.98982.9898
F31.72612.98982.9898
F41.72612.98982.9898

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