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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   239  
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   237  
HOMO-LUMO Energies HOMO energies   237  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x237  
Internal Coordinates bond lengths bond angles x237x
Products of moments of inertia moments of inertia  228 
Rotational Constants rotational constants  233 
Point Group  238 
Vibrations Vibrational Frequencies vibrations x231x
Vibrational Intensities  218 
Zero-point energies x231x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  145 
Quadrupole quadrupole  142 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1