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

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2023.014138
Energy at 298.15K-2023.014449
HF Energy-2022.729072
Nuclear repulsion energy82.228554
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/aug-cc-pVDZ
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 616 594 137.51      

Unscaled Zero Point Vibrational Energy (zpe) 307.8 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 296.9 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/aug-cc-pVDZ
B
0.35111

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.404
F2 0.000 0.000 -1.392

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7955
F21.7955

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