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

All data (experiment and calculated) in the CCCBDB for CH2Cl (chloromethyl 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   548  
Energy 298.15K   16  
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   546  
HOMO-LUMO Energies HOMO energies   544  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  544  
Internal Coordinates bond lengths bond angles x544x
Products of moments of inertia moments of inertia x519x
Rotational Constants rotational constants x531x
Point Group  546 
Vibrations Vibrational Frequencies vibrations x529x
Vibrational Intensities  470 
Zero-point energies  529 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   305  
Dipole dipole  305 
Quadrupole quadrupole  299 
Polarizability polarizability  275 
Other results Spin   543  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x