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

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-2220.841967
Energy at 298.15K 
HF Energy-2220.841967
Nuclear repulsion energy300.222946
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 SVWN/6-311G**
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' 665 658 0.00 10.74 0.06 0.12
2 A2" 195 193 46.42 0.00 0.75 0.86
3 E' 759 751 78.48 1.73 0.75 0.86
3 E' 759 751 78.48 1.73 0.75 0.86
4 E' 176 174 26.42 0.98 0.75 0.86
4 E' 176 174 26.42 0.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1364.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1350.3 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 SVWN/6-311G**
ABC
0.19935 0.19935 0.09968

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.723 0.000
F3 1.492 -0.861 0.000
F4 -1.492 -0.861 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.72261.72261.7226
F21.72262.98362.9836
F31.72262.98362.9836
F41.72262.98362.9836

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 SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 1.173      
2 F -0.391      
3 F -0.391      
4 F -0.391      


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 -34.603 0.000 0.000
y 0.000 -34.603 0.000
z 0.000 0.000 -26.070
Traceless
 xyz
x -4.266 0.000 0.000
y 0.000 -4.266 0.000
z 0.000 0.000 8.533
Polar
3z2-r217.065
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 3.327 0.000 0.000
y 0.000 3.327 0.000
z 0.000 0.000 2.350


<r2> (average value of r2) Å2
<r2> 99.954
(<r2>)1/2 9.998