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

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2219.122813
Energy at 298.15K-2219.123661
HF Energy-2219.122813
Nuclear repulsion energy301.693204
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/6-31G(2df,p)
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' 704 693 0.00      
2 A2" 181 178 42.04      
3 E' 802 790 76.62      
3 E' 802 790 76.62      
4 E' 82 81 23.95      
4 E' 82 81 23.95      

Unscaled Zero Point Vibrational Energy (zpe) 1327.0 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1305.7 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/6-31G(2df,p)
ABC
0.20131 0.20131 0.10065

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

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 1.485 -0.857 0.000
F4 -1.485 -0.857 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.71421.71421.7142
F21.71422.96912.9691
F31.71422.96912.9691
F41.71422.96912.9691

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/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.407      
2 F -0.136      
3 F -0.136      
4 F -0.136      


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 -33.854 0.000 0.000
y 0.000 -33.854 0.000
z 0.000 0.000 -26.364
Traceless
 xyz
x -3.745 0.000 0.000
y 0.000 -3.745 0.000
z 0.000 0.000 7.489
Polar
3z2-r214.979
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 3.769 0.000 0.000
y 0.000 3.769 0.000
z 0.000 0.000 3.021


<r2> (average value of r2) Å2
<r2> 98.924
(<r2>)1/2 9.946