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

using model chemistry: QCISD/TZVP

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 QCISD/TZVP
 hartrees
Energy at 0K-2023.169638
Energy at 298.15K-2023.169950
HF Energy-2022.782933
Nuclear repulsion energy82.471517
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 QCISD/TZVP
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 618 591 117.43      

Unscaled Zero Point Vibrational Energy (zpe) 309.1 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 295.3 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 QCISD/TZVP
B
0.35319

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.403
F2 0.000 0.000 -1.387

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.7902
F21.7902

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