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

All data (experiment and calculated) in the CCCBDB for C4H6 (Bicyclo[1.1.0]butane)

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   241  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K  203 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   88  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x173  
Internal Coordinates bond lengths bond angles x173x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x192x
Point Group  194 
Vibrations Vibrational Frequencies vibrations x191x
Vibrational Intensities  189 
Zero-point energies x191x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole x155x
Quadrupole quadrupole x149x
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1