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

All data (experiment and calculated) in the CCCBDB for C3 (carbon trimer)


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   957  
Energy 298.15K   258  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K  240 
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity x207x
Heat Capacity (Cp) Heat capacity x207x
Nuclear Repulsion Energy   904  
HOMO-LUMO Energies HOMO energies   819  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x878  
Internal Coordinates bond lengths bond angles x878x
Products of moments of inertia moments of inertia x869x
Rotational Constants rotational constants x884x
Point Group  906 
Vibrations Vibrational Frequencies vibrations x904x
Vibrational Intensities  815 
Zero-point energies x904x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   537  
Dipole dipole x671x
Quadrupole quadrupole  612 
Polarizability polarizability  489 
Other results Spin   1  
Number of basis functions   36  
Diagnostics   5  
Conformations   2 x