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

using model chemistry: CCD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-2023.221753
Energy at 298.15K 
HF Energy-2022.824291
Nuclear repulsion energy83.423069
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/daug-cc-pVTZ
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 641 641 133.70      

Unscaled Zero Point Vibrational Energy (zpe) 320.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 320.3 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/daug-cc-pVTZ
B
0.36138

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.398
F2 0.000 0.000 -1.372

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7698
F21.7698

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