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: HF/SDD

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/SDD
 hartrees
Energy at 0K-300.439718
Energy at 298.15K 
HF Energy-300.439718
Nuclear repulsion energy67.359473
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/SDD
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' 644 580 0.00 9.40 0.08 0.15
2 A2" 213 192 122.33 0.00 0.00 0.00
3 E' 736 663 108.11 1.90 0.75 0.86
3 E' 736 663 108.11 1.90 0.75 0.86
4 E' 199 180 53.45 1.10 0.75 0.86
4 E' 199 180 53.45 1.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1364.0 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1228.2 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/SDD
ABC
0.19572 0.19572 0.09786

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
F2 0.000 1.739 0.000
F3 1.506 -0.869 0.000
F4 -1.506 -0.869 0.000

Atom - Atom Distances (Å)
  Ga1 F2 F3 F4
Ga11.73851.73851.7385
F21.73853.01123.0112
F31.73853.01123.0112
F41.73853.01123.0112

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 1.792      
2 F -0.597      
3 F -0.597      
4 F -0.597      


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 -33.381 0.000 0.000
y 0.000 -33.381 0.000
z 0.000 0.000 -19.102
Traceless
 xyz
x -7.139 0.000 0.000
y 0.000 -7.139 0.000
z 0.000 0.000 14.279
Polar
3z2-r228.558
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 2.097 0.000 0.000
y 0.000 2.097 0.000
z 0.000 0.000 1.068


<r2> (average value of r2) Å2
<r2> 99.481
(<r2>)1/2 9.974