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

All data (experiment and calculated) in the CCCBDB for C5H8 (Bicyclo[2.1.0]pentane)

Other names
Bicyclo[2.1.0]pentane;
INChI
InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2

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   239  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K  195 
Entropy (298.15K) entropy  192 
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity  192 
Heat Capacity (Cp) Heat capacity  192 
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x213x
Rotational Constants rotational constants x220x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  217 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole x168x
Quadrupole quadrupole  162 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1