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

All data (experiment and calculated) in the CCCBDB for C7H14 (cycloheptane)


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 x    
Energy 0K   298  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   299  
HOMO-LUMO Energies HOMO energies   278  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  278  
Internal Coordinates bond lengths bond angles  278 
Products of moments of inertia moments of inertia  270 
Rotational Constants rotational constants  278 
Point Group  300 
Vibrations Vibrational Frequencies vibrations  275 
Vibrational Intensities  275 
Zero-point energies  275 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  254 
Quadrupole quadrupole  230 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x