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

All data (experiment and calculated) in the CCCBDB for C5H8 (1,4-Pentadiene)

Other names
1,4-Pentadiene; Penta-1,4-diene; pentadiene;
INChI
InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2

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   240  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x196x
Atomization Enthalpy 0K x198x
Entropy (298.15K) entropy x196x
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity x196x
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia  224 
Rotational Constants rotational constants  231 
Point Group  232 
Vibrations Vibrational Frequencies vibrations x224x
Vibrational Intensities  221 
Zero-point energies x224x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   217  
Dipole dipole  164 
Quadrupole quadrupole  158 
Polarizability polarizability  181 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1