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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   241  
Energy 298.15K   218  
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   210  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  200 
Point Group  202 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  177 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x146x
Quadrupole quadrupole  144 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1