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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-2220.948203
Energy at 298.15K-2220.949346
HF Energy-2220.948203
Nuclear repulsion energy301.706587
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 LSDA/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' 671 663 0.00      
2 A2" 193 190 47.41      
3 E' 760 752 88.47      
3 E' 760 752 88.48      
4 E' 176 174 25.27      
4 E' 176 174 25.27      

Unscaled Zero Point Vibrational Energy (zpe) 1367.4 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 1352.5 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 LSDA/cc-pVTZ
ABC
0.20133 0.20133 0.10066

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 1.714 0.000
F3 1.484 -0.857 0.000
F4 -1.484 -0.857 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.71411.71411.7141
F21.71412.96902.9690
F31.71412.96902.9690
F41.71412.96902.9690

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
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.725      
2 F -0.242      
3 F -0.242      
4 F -0.242      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.353 0.000 0.000
y 0.000 -34.353 0.000
z 0.000 0.000 -26.184
Traceless
 xyz
x -4.084 0.000 0.000
y 0.000 -4.084 0.000
z 0.000 0.000 8.169
Polar
3z2-r216.338
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.654 0.000 0.000
y 0.000 3.655 0.000
z 0.000 0.000 2.647


<r2> (average value of r2) Å2
<r2> 99.088
(<r2>)1/2 9.954