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

All data (experiment and calculated) in the CCCBDB for CH2+ (methylene 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   295  
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   290  
HOMO-LUMO Energies HOMO energies   290  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  274  
Internal Coordinates bond lengths bond angles  274 
Products of moments of inertia moments of inertia  282 
Rotational Constants rotational constants  290 
Point Group  291 
Vibrations Vibrational Frequencies vibrations  290 
Vibrational Intensities  255 
Zero-point energies  290 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   154  
Dipole dipole  166 
Quadrupole quadrupole  164 
Polarizability polarizability  151 
Other results Spin   288  
Number of basis functions   69  
Diagnostics   1  
Conformations   1