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

All data (experiment and calculated) in the CCCBDB for C3+ (carbon trimer 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   256  
Energy 298.15K   10  
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   252  
HOMO-LUMO Energies HOMO energies   252  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  251  
Internal Coordinates bond lengths bond angles  251 
Products of moments of inertia moments of inertia  243 
Rotational Constants rotational constants  251 
Point Group  253 
Vibrations Vibrational Frequencies vibrations  266 
Vibrational Intensities  256 
Zero-point energies  266 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  159 
Quadrupole quadrupole  157 
Polarizability polarizability  145 
Other results Spin   238  
Number of basis functions   36  
Diagnostics   0  
Conformations   2 x