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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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for Al2Cl6 (Aluminum, di-μ-chlorotetrachlorodi-)

Other names
Aluminum chloride; Aluminum chloride, dimer; dialuminum hexachloride;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   440  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   440  
HOMO-LUMO Energies HOMO energies   399  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x434  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  426 
Rotational Constants rotational constants  434 
Point Group  442 
Vibrations Vibrational Frequencies vibrations  7416 
Vibrational Intensities  390 
Zero-point energies  412 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   260  
Dipole dipole  333 
Quadrupole quadrupole  286 
Polarizability polarizability  300 
Other results Spin   0  
Number of basis functions   31  
Conformations   1  
2015 06 10 17:36