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

All data (experiment and calculated) in the CCCBDB for CF3Br (Bromotrifluoromethane)

Other names
Methane, bromotrifluoro-; Monobromotrifluoromethane; Halon 1301; Trifluorobromomethane; Trifluoromethyl Bromide; Trifluoromonobromomethane; Refrigerant 13b1; F 13B1; Fluorocarbon 1301; Freon 13B1; UN 1009; bromotrifluoromethane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   203  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants x200x
Point Group  201 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities x199x
Zero-point energies x199x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole x132x
Quadrupole quadrupole  130 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1