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 GaF (Gallium monofluoride)

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-281.076000
Energy at 298.15K 
HF Energy-281.076000
Nuclear repulsion energy43.248231
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/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 618 564 139.56 4.86 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 308.8 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 281.8 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/CEP-121G
B
0.34987

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.405
F2 0.000 0.000 -1.394

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7987
F21.7987

picture of Gallium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.618      
2 F -0.618      


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 2.837 2.837
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.353 0.000 0.000
y 0.000 -18.353 0.000
z 0.000 0.000 -27.507
Traceless
 xyz
x 4.577 0.000 0.000
y 0.000 4.577 0.000
z 0.000 0.000 -9.154
Polar
3z2-r2-18.308
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 4.389 0.000 0.000
y 0.000 4.389 0.000
z 0.000 0.000 4.197


<r2> (average value of r2) Å2
<r2> 30.410
(<r2>)1/2 5.515