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

All data (experiment and calculated) in the CCCBDB for C6H12 (cis-1,2-dimethylcyclobutane)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   23  
Energy 298.15K   2  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   23  
HOMO-LUMO Energies HOMO energies   23  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  23  
Internal Coordinates bond lengths bond angles  22 
Products of moments of inertia moments of inertia  21 
Rotational Constants rotational constants  23 
Point Group  24 
Vibrations Vibrational Frequencies vibrations  22 
Vibrational Intensities  22 
Zero-point energies  22 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   15  
Dipole dipole  15 
Quadrupole quadrupole  13 
Polarizability polarizability  17 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   2 x