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

All data (experiment and calculated) in the CCCBDB for CO2+ (Carbon dioxide 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   635  
Energy 298.15K   20  
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   631  
HOMO-LUMO Energies HOMO energies   630  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  629  
Internal Coordinates bond lengths bond angles  629 
Products of moments of inertia moments of inertia  614 
Rotational Constants rotational constants  629 
Point Group  632 
Vibrations Vibrational Frequencies vibrations  645 
Vibrational Intensities  565 
Zero-point energies  645 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   355  
Dipole dipole  433 
Quadrupole quadrupole  400 
Polarizability polarizability  339 
Other results Spin   629  
Number of basis functions   37  
Diagnostics   1  
Conformations   2 x