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

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


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   272  
Energy 298.15K   9  
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   265  
HOMO-LUMO Energies HOMO energies   265  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  262  
Internal Coordinates bond lengths bond angles  262 
Products of moments of inertia moments of inertia  254 
Rotational Constants rotational constants  260 
Point Group  266 
Vibrations Vibrational Frequencies vibrations  259 
Vibrational Intensities  229 
Zero-point energies  259 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   139  
Dipole dipole  148 
Quadrupole quadrupole  144 
Polarizability polarizability  134 
Other results Spin   261  
Number of basis functions   32  
Diagnostics   0  
Conformations   1