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

using model chemistry: LSDA/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-2220.747591
Energy at 298.15K-2220.748728
HF Energy-2220.747591
Nuclear repulsion energy298.380673
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-pVDZ
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' 668 661 0.00      
2 A2" 196 194 41.70      
3 E' 768 760 61.64      
3 E' 768 760 61.64      
4 E' 172 170 24.27      
4 E' 172 170 24.27      

Unscaled Zero Point Vibrational Energy (zpe) 1371.8 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 1356.7 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-pVDZ
ABC
0.19691 0.19691 0.09846

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

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 -0.867 0.000
F4 -1.501 -0.867 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.73321.73321.7332
F21.73323.00203.0020
F31.73323.00203.0020
F41.73323.00203.0020

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-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.803      
2 F -0.268      
3 F -0.268      
4 F -0.268      


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 -33.957 0.000 0.000
y 0.000 -33.957 0.000
z 0.000 0.000 -26.070
Traceless
 xyz
x -3.943 0.000 0.000
y 0.000 -3.943 0.000
z 0.000 0.000 7.887
Polar
3z2-r215.774
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 3.286 0.000 0.000
y 0.000 3.286 0.000
z 0.000 0.000 2.262


<r2> (average value of r2) Å2
<r2> 100.677
(<r2>)1/2 10.034