return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H12 (trans-1,3-dimethylcyclobutane)

INChI
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6-

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   296  
Energy 298.15K   9  
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   295  
HOMO-LUMO Energies HOMO energies   294  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  295  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  283 
Rotational Constants rotational constants  290 
Point Group  296 
Vibrations Vibrational Frequencies vibrations  288 
Vibrational Intensities  286 
Zero-point energies  288 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   207  
Dipole dipole  263 
Quadrupole quadrupole  237 
Polarizability polarizability  209 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   0  
Conformations   2 x