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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;
INChI
InChI=1/BCl2H/c2-1-3/h1H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   261  
Energy 298.15K   228  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K x227x
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity x207x
Heat Capacity (Cp) Heat capacity x207x
Nuclear Repulsion Energy   224  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  207 
Point Group  209 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  197 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole  161 
Quadrupole quadrupole  156 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1