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

All data (experiment and calculated) in the CCCBDB for C5H8 (2,3-Pentadiene)

Other names
1,3-Dimethylallene; 2,3-Pentadiene; pentadiene; penta-2,3-diene;
INChI
InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2H3

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   195  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity x160x
Heat Capacity (Cp) Heat capacity x159x
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  164 
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  184 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  183 
Vibrational Intensities  183 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  158 
Quadrupole quadrupole  154 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1