return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-2193.513566
Energy at 298.15K 
HF Energy-2193.513566
Nuclear repulsion energy323.939458
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/STO-3G
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' 718 643 0.00      
2 A2" 133 119 0.62      
3 E' 402 360 4.88      
3 E' 401 359 4.87      
4 E' 299i 267i 2.52      
4 E' 299i 268i 2.51      

Unscaled Zero Point Vibrational Energy (zpe) 528.3 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 473.1 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/STO-3G
ABC
0.23209 0.23209 0.11605

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 1.596 0.000
F3 1.383 -0.798 0.000
F4 -1.383 -0.798 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.59651.59651.5965
F21.59652.76522.7652
F31.59652.76522.7652
F41.59652.76522.7652

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.444      
2 F -0.148      
3 F -0.148      
4 F -0.148      


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 -29.152 0.000 0.000
y 0.000 -29.152 0.000
z 0.000 0.000 -26.216
Traceless
 xyz
x -1.468 0.000 0.000
y 0.000 -1.468 0.000
z 0.000 0.000 2.936
Polar
3z2-r25.872
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 2.324 0.000 0.000
y 0.000 2.324 0.000
z 0.000 0.000 1.799


<r2> (average value of r2) Å2
<r2> 86.413
(<r2>)1/2 9.296