return to home page

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   284  
Energy 298.15K   13  
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   282  
HOMO-LUMO Energies HOMO energies   276  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  276  
Internal Coordinates bond lengths bond angles  276 
Products of moments of inertia moments of inertia  250 
Rotational Constants rotational constants  260 
Point Group  283 
Vibrations Vibrational Frequencies vibrations  26 
Vibrational Intensities  25 
Zero-point energies  26 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  138 
Other results Spin   271  
Number of basis functions   33  
Diagnostics   0  
Conformations   2 x