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 BeCl (beryllium chloride)

Other names
Beryllium chloride;

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 x    
Energy 0K   270  
Energy 298.15K   38  
Atomization Enthalpy 298.15K x24x
Atomization Enthalpy 0K x34x
Entropy (298.15K) entropy x18x
Entropy at any temperature   18  
Integrated Heat Capacity integrated heat capacity x18x
Heat Capacity (Cp) Heat capacity x18x
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x238  
Internal Coordinates bond lengths bond angles x238x
Products of moments of inertia moments of inertia x231x
Rotational Constants rotational constants x240x
Point Group  252 
Vibrations Vibrational Frequencies vibrations x239x
Vibrational Intensities  385 
Zero-point energies x239x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  160 
Quadrupole quadrupole  181 
Polarizability polarizability  177 
Other results Spin   243  
Number of basis functions   40  
Conformations   1  
2015 06 10 17:36