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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-2195.028166
Energy at 298.15K 
HF Energy-2195.028166
Nuclear repulsion energy324.169028
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 HF/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 734 599 0.00 2.97 0.04 0.07
2 A2" 198 162 22.57 0.00 0.00 0.00
3 E' 532 434 10.45 1.04 0.75 0.86
3 E' 532 434 10.45 1.04 0.75 0.86
4 E' 184i 150i 21.66 0.02 0.75 0.86
4 E' 184i 150i 21.66 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 814.0 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 664.7 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 HF/STO-3G
ABC
0.23242 0.23242 0.11621

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.595 0.000
F3 1.382 -0.798 0.000
F4 -1.382 -0.798 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.59531.59531.5953
F21.59532.76322.7632
F31.59532.76322.7632
F41.59532.76322.7632

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 HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 1.056      
2 F -0.352      
3 F -0.352      
4 F -0.352      


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 -30.562 0.000 0.000
y 0.000 -30.562 0.000
z 0.000 0.000 -22.770
Traceless
 xyz
x -3.896 0.000 0.000
y 0.000 -3.896 0.000
z 0.000 0.000 7.792
Polar
3z2-r215.584
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 1.672 0.000 0.000
y 0.000 1.672 0.000
z 0.000 0.000 1.297


<r2> (average value of r2) Å2
<r2> 86.185
(<r2>)1/2 9.284