return to home page

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

All data (experiment and calculated) in the CCCBDB for C4 (Carbon tetramer)


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   275  
Energy 298.15K   250  
Atomization Enthalpy 298.15K x221x
Atomization Enthalpy 0K x224x
Entropy (298.15K) entropy x212x
Entropy at any temperature   212  
Integrated Heat Capacity integrated heat capacity x212x
Heat Capacity (Cp) Heat capacity x212x
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles x232x
Products of moments of inertia moments of inertia  240 
Rotational Constants rotational constants  247 
Point Group  248 
Vibrations Vibrational Frequencies vibrations x246x
Vibrational Intensities  235 
Zero-point energies  246 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  150 
Quadrupole quadrupole  147 
Polarizability polarizability  141 
Other results Spin   222  
Number of basis functions   4  
Diagnostics   5  
Conformations   1