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

All data (experiment and calculated) in the CCCBDB for BCl3 (Borane, trichloro-)

Other names
Borane, trichloro-; Boron chloride; Boron chloride (BCl3); Boron trichloride; Chlorure de bore; Trichloroboron; Trichloroborane; UN 1741;
INChI
InChI=1/BCl3/c2-1(3)4

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   257  
Energy 298.15K   219  
Atomization Enthalpy 298.15K x211x
Atomization Enthalpy 0K x224x
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   226  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x205  
Internal Coordinates bond lengths bond angles x205x
Products of moments of inertia moments of inertia  212 
Rotational Constants rotational constants  216 
Point Group  218 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  191 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x156x
Quadrupole quadrupole  152 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   5  
Conformations   1