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

All data (experiment and calculated) in the CCCBDB for C3O2 (Carbon suboxide)

Other names
1,2-Propadiene-1,3-dione; Carbon oxide (C3O2); Carbon suboxide; propa-1,2-diene-1,3-dione;
INChI
InChI=1/C3O2/c4-2-1-3-5

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   226  
Energy 298.15K   199  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K x200x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x173  
Internal Coordinates bond lengths bond angles x173x
Products of moments of inertia moments of inertia x184x
Rotational Constants rotational constants x189x
Point Group  199 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  187 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x158x
Quadrupole quadrupole  153 
Polarizability polarizability  137 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   4  
Conformations   2 x