National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for GaF (Gallium monofluoride)

State Conformation
1Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 622 webbook      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
622.2 3.2 0.3595161 0.0028642 webbook

vibrational zero-point energy: 311.1 cm-1
Calculated vibrational frequencies for GaF (Gallium monofluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.35952   NISTDiatomic

Calculated rotational constants for GaF (Gallium monofluoride).

Product of moments of inertia moments of inertia
46.88978amu Å2   7.786353E-39gm cm2
Geometric Data
picture of Gallium monofluoride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rFGa 1.774 0.000 1 2 NISTDiatomic re


Atom x (Å) y (Å) z (Å)
Ga1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.7744

Atom - Atom Distances bond lengths
Distances in Å

  Ga1 F2
Ga1   1.7744
F2 1.7744  

Calculated geometries for GaF (Gallium monofluoride).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Ga 1


Atom 1 Atom 2
Ga1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.700 0.600     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
2.450 NISTDiatomic  

Calculated electric dipole moments for GaF (Gallium monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for GaF (Gallium monofluoride).

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