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

All data (experiment and calculated) in the CCCBDB for CH2Br (bromomethyl radical)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   320  
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   318  
HOMO-LUMO Energies HOMO energies   314  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  314  
Internal Coordinates bond lengths bond angles  314 
Products of moments of inertia moments of inertia  300 
Rotational Constants rotational constants  305 
Point Group  319 
Vibrations Vibrational Frequencies vibrations  304 
Vibrational Intensities  274 
Zero-point energies  304 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   198  
Dipole dipole  260 
Quadrupole quadrupole  229 
Polarizability polarizability  183 
Other results Spin   318  
Number of basis functions   24  
Diagnostics   0  
Conformations   1