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 BCl (boron monochloride)

Other names
Boron monochloride; Chloroborane;

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   285  
Energy 298.15K   239  
Atomization Enthalpy 298.15K x230x
Atomization Enthalpy 0K x244x
Entropy (298.15K) entropy x222x
Entropy at any temperature   222  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x222  
Internal Coordinates bond lengths bond angles x222x
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x228x
Point Group  232 
Vibrations Vibrational Frequencies vibrations x228x
Vibrational Intensities  212 
Zero-point energies x228x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  166 
Quadrupole quadrupole  159 
Polarizability polarizability  153 
Other results Spin   13  
Number of basis functions   12  
Conformations   1  
2015 06 10 17:36