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

All data (experiment and calculated) in the CCCBDB for C4H2+ (diacetlyene cation)

INChI
InChI=1S/C4H2/c1-3-4-2/h1-2H/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   268  
Energy 298.15K   11  
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   266  
HOMO-LUMO Energies HOMO energies   260  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  260  
Internal Coordinates bond lengths bond angles  260 
Products of moments of inertia moments of inertia  237 
Rotational Constants rotational constants  245 
Point Group  267 
Vibrations Vibrational Frequencies vibrations  13 
Vibrational Intensities  12 
Zero-point energies  13 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  148 
Quadrupole quadrupole  148 
Polarizability polarizability  130 
Other results Spin   253  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x