return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for GaF (Gallium monofluoride)

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-2021.264048
Energy at 298.15K-2021.264399
HF Energy-2020.974340
Nuclear repulsion energy82.842005
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 CCD/6-31G(2df,p)
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 699 662 108.65      

Unscaled Zero Point Vibrational Energy (zpe) 349.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 331.1 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 CCD/6-31G(2df,p)
B
0.35637

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.401
F2 0.000 0.000 -1.381

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7822
F21.7822

picture of Gallium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability