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

All data (experiment and calculated) in the CCCBDB for C2Cl2+ (dichloroacetylene cation)


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   266  
Energy 298.15K   11  
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   263  
HOMO-LUMO Energies HOMO energies   262  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  261  
Internal Coordinates bond lengths bond angles  261 
Products of moments of inertia moments of inertia  253 
Rotational Constants rotational constants  261 
Point Group  264 
Vibrations Vibrational Frequencies vibrations x261x
Vibrational Intensities  235 
Zero-point energies x261x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   140  
Dipole dipole  151 
Quadrupole quadrupole  149 
Polarizability polarizability  137 
Other results Spin   251  
Number of basis functions   5  
Diagnostics   0  
Conformations   1