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

using model chemistry: MP4/6-311G**

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 MP4/6-311G**
 hartrees
Energy at 0K-2022.997735
Energy at 298.15K-2022.998052
HF Energy-2022.726333
Nuclear repulsion energy81.731263
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 MP4/6-311G**
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 628 609        

Unscaled Zero Point Vibrational Energy (zpe) 314.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 304.5 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 MP4/6-311G**
B
0.34690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.406
F2 0.000 0.000 -1.400

Atom - Atom Distances (Å)
  Ga1 F2
Ga11.8063
F21.8063

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