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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
Bicyclo[2.1.0]pent-2-ene;
INChI
InChI=1/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2

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      
Energy 0K   210  
Energy 298.15K   197  
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   198  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x190x
Point Group  190 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  191 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x179x
Quadrupole quadrupole x176x
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1