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

All data (experiment and calculated) in the CCCBDB for C5H4O2 (4-Cyclopentene-1,3-dione)

Other names
2-Cyclopentene-1,4-dione; 2-cyclopenten-1,4-dione; 4-Cyclopenten-1,3-dione; Cyclopent-2-en-1,4-dione; cyclopent-2-ene-1,4-dione; cyclopent-4-ene-1,3-dione;
INChI
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2

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   200  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  173 
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   197  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles x194x
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  194 
Point Group  198 
Vibrations Vibrational Frequencies vibrations  204 
Vibrational Intensities  204 
Zero-point energies  204 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  127 
Quadrupole quadrupole  127 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1