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 GaCl3 (Gallium trichloride)

InChI=1S/3ClH.Ga/h3*1H;/q;;;+3/p-3 UPWPDUACHOATKO-UHFFFAOYSA-K Cl[Ga](Cl)Cl
State Conformation
1A1' D3H
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 A1' 382 1984Sjo/Kla:457      
2 A2" 143 1984Sjo/Kla:457      
3 E' 464 1984Sjo/Kla:457      
4 E' 131 1984Sjo/Kla:457      

vibrational zero-point energy: 857.5 cm-1
Calculated vibrational frequencies for GaCl3 (Gallium trichloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for GaCl3 (Gallium trichloride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Gallium trichloride

Point Group D3h

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
rClGa 2.180 0.003 1 2 1995Kuchitsu(II/23)


Atom x (Å) y (Å) z (Å)
Ga1 0.0000 0.0000 0.0000
Cl2 0.0000 2.1803 0.0000
Cl3 1.8256 -1.0540 0.0000
Cl4 -1.8256 -1.0540 0.0000

Atom - Atom Distances bond lengths
Distances in Å

  Ga1 Cl2 Cl3 Cl4
Ga1   2.18032.10802.1080
Cl2 2.1803   3.71403.7140
Cl3 2.10803.7140   3.6512
Cl4 2.10803.71403.6512  

Calculated geometries for GaCl3 (Gallium trichloride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 Ga1 Cl3 120.000 Cl2 Ga1 Cl4 120.000
Cl3 Ga1 Cl4 120.000

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Cl-Ga 3


Atom 1 Atom 2
Ga1 Cl2
Ga1 Cl3
Ga1 Cl4
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
11.520       webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D3h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for GaCl3 (Gallium trichloride).

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squib reference DOI
1984Sjo/Kla:457 CE Sjogren, P Klaeboe, E Rytter "High temperature infrared spectra of dimeric and monomeric AlBr3, AlI3 and GaCl3 in the vapour phase" Spectrochimica Acta Vol. 40A No. 5 457-465, 1984 10.1016/0584-8539(84)80078-1
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  
webbook NIST Chemistry Webbook (  

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