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

All data (experiment and calculated) in the CCCBDB for C5H6 (Bicyclo[2.1.0]pent-2-ene)

Other names

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   228  
Energy 298.15K   198  
Atomization Enthalpy 298.15K x191x
Atomization Enthalpy 0K  193 
Entropy (298.15K) entropy  186 
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity  186 
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations  206 
Vibrational Intensities  205 
Zero-point energies  206 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x191x
Quadrupole quadrupole x186x
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1