return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H12 (cis-1,3-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   20  
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   20  
HOMO-LUMO Energies HOMO energies   20  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  20  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  18 
Rotational Constants rotational constants  20 
Point Group  21 
Vibrations Vibrational Frequencies vibrations  19 
Vibrational Intensities  19 
Zero-point energies  19 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   13  
Dipole dipole  13 
Quadrupole quadrupole  11 
Polarizability polarizability  15 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1