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

All data (experiment and calculated) in the CCCBDB for C5H6 (1,3-Cyclopentadiene)

Other names
1,3-Cyclopentadiene; Cyclopentadiene; Pentole; Pyropentylene; R-Pentine; cyclopenta-1,3-diene;
INChI
InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2

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   366  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x180x
Entropy (298.15K) entropy x185x
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity x185x
Heat Capacity (Cp) Heat capacity x185x
Nuclear Repulsion Energy   359  
HOMO-LUMO Energies HOMO energies   333  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  329  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x340x
Rotational Constants rotational constants x353x
Point Group  357 
Vibrations Vibrational Frequencies vibrations x348x
Vibrational Intensities  347 
Zero-point energies x348x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   254  
Dipole dipole x295x
Quadrupole quadrupole x151x
Polarizability polarizability  260 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   4  
Conformations   1