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

All data (experiment and calculated) in the CCCBDB for C5H8 (1,2-Pentadiene)

Other names
1-Methyl-2,3-butadiene; 1,2-Pentadiene; Ethylallene; pentadiene; penta-1,2-diene;
INChI
InChI=1/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3

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   201  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x172x
Entropy (298.15K) entropy x162x
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity x162x
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   92  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  187 
Point Group  189 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  189 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  161 
Quadrupole quadrupole  157 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1