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

All data (experiment and calculated) in the CCCBDB for C2 (Carbon diatomic)

Other names
Carbon (C2); Carbon dimer; Dicarbon;

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 x    
Energy 0K   616  
Energy 298.15K   290  
Atomization Enthalpy 298.15K x278x
Atomization Enthalpy 0K x511x
Entropy (298.15K) entropy x238x
Entropy at any temperature   238  
Integrated Heat Capacity integrated heat capacity x238x
Heat Capacity (Cp) Heat capacity x238x
Nuclear Repulsion Energy   570  
HOMO-LUMO Energies HOMO energies   555  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x504  
Internal Coordinates bond lengths bond angles x504x
Products of moments of inertia moments of inertia x532x
Rotational Constants rotational constants x545x
Point Group  551 
Vibrations Vibrational Frequencies vibrations x541x
Vibrational Intensities  470 
Zero-point energies x541x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 300  
Electrostatics Atom charges   343  
Dipole dipole x330x
Quadrupole quadrupole  323 
Polarizability polarizability  295 
Other results Spin   325  
Number of basis functions   60  
Diagnostics   6  
Conformations   1