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

All data (experiment and calculated) in the CCCBDB for CBrCl3 (Methane, bromotrichloro-)

Other names
Bromotrichloromethane; Carbon bromotrichloride; Monobromotrichloromethane; Trichlorobromomethane; Carbon trichlorobromide; Trichloromethyl bromide;
INChI
InChI=1S/CBrCl3/c2-1(3,4)5

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      
Energy 0K   242  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   241  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x241  
Internal Coordinates bond lengths bond angles x241x
Products of moments of inertia moments of inertia  227 
Rotational Constants rotational constants  232 
Point Group  242 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  219 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   152  
Dipole dipole  152 
Quadrupole quadrupole  152 
Polarizability polarizability  152 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1