return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C (Carbon atom)

1907021335
Other names
Carbon;
INChI
InChI=1S/C

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   1899  
Energy 298.15K   117  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x74x
Entropy at any temperature   74  
Integrated Heat Capacity integrated heat capacity x74x
Heat Capacity (Cp) Heat capacity x74x
Nuclear Repulsion Energy   41  
HOMO-LUMO Energies HOMO energies   50  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  0  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  1779 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   0  
Electronic States Electronic states x 745  
Electrostatics Atom charges   60  
Dipole dipole x86x
Quadrupole quadrupole  566 
Polarizability polarizability x28x
Other results Spin   1048  
Number of basis functions   154  
Conformations   1