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 BHCl2 (Borane, dichloro-)

Other names
Borane, dichloro-; Dichloroborane;

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   265  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x220x
Entropy (298.15K) entropy x202x
Entropy at any temperature   202  
Integrated Heat Capacity integrated heat capacity x202x
Heat Capacity (Cp) Heat capacity x202x
Nuclear Repulsion Energy   227  
HOMO-LUMO Energies HOMO energies   218  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia  207 
Rotational Constants rotational constants  211 
Point Group  213 
Vibrations Vibrational Frequencies vibrations x1236x
Vibrational Intensities  211 
Zero-point energies  206 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole  167 
Quadrupole quadrupole  161 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36