return to home page

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   180  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x161x
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity x160x
Heat Capacity (Cp) Heat capacity x159x
Nuclear Repulsion Energy   176  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  169 
Point Group  168 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  170 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  147 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1