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

All data (experiment and calculated) in the CCCBDB for C6H8 (Bicyclo[3.1.0]hex-2-ene)

Other names
Bicyclo(3.1.0)hex-2-ene; bicyclo[3.1.0]hex-2-ene;
INChI
InChI=1/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2

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   183  
Energy 298.15K   153  
Atomization Enthalpy 298.15K x148x
Atomization Enthalpy 0K  150 
Entropy (298.15K) entropy  141 
Entropy at any temperature   141  
Integrated Heat Capacity integrated heat capacity  141 
Heat Capacity (Cp) Heat capacity  141 
Nuclear Repulsion Energy   176  
HOMO-LUMO Energies HOMO energies   94  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  149  
Internal Coordinates bond lengths bond angles x149x
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  170 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  167 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x153x
Quadrupole quadrupole  148 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1