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

All data (experiment and calculated) in the CCCBDB for CCl2 (dichloromethylene)


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 x    
Energy 0K   292  
Energy 298.15K   263  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K x251x
Entropy (298.15K) entropy x243x
Entropy at any temperature   243  
Integrated Heat Capacity integrated heat capacity x243x
Heat Capacity (Cp) Heat capacity x243x
Nuclear Repulsion Energy   228  
HOMO-LUMO Energies HOMO energies   220  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x219  
Internal Coordinates bond lengths bond angles x219x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x229x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x225x
Vibrational Intensities  217 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  161 
Quadrupole quadrupole  155 
Polarizability polarizability  98 
Other results Spin   9  
Number of basis functions   32  
Diagnostics   5  
Conformations   1