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All results from a given calculation for GaF (Gallium monofluoride)

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**
 hartrees
Energy at 0K-2022.870606
Energy at 298.15K 
HF Energy-2022.870606
Nuclear repulsion energy80.010252
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 BLYP/6-31+G**
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 569 566 112.20 7.63 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 284.6 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 283.0 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 BLYP/6-31+G**
B
0.33242

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.415
F2 0.000 0.000 -1.430

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.8453
F21.8453

picture of Gallium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.435      
2 F -0.435      


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 2.662 2.662
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.481 0.000 0.000
y 0.000 -19.481 0.000
z 0.000 0.000 -26.129
Traceless
 xyz
x 3.324 0.000 0.000
y 0.000 3.324 0.000
z 0.000 0.000 -6.648
Polar
3z2-r2-13.296
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 4.504 0.000 0.000
y 0.000 4.504 0.000
z 0.000 0.000 5.520


<r2> (average value of r2) Å2
<r2> 37.302
(<r2>)1/2 6.108