return to home page

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

All data (experiment and calculated) in the CCCBDB for C9H12 (n-propyl benzene)

INChI
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   242  
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  0 
Nuclear Repulsion Energy   243  
HOMO-LUMO Energies HOMO energies   243  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  243  
Internal Coordinates bond lengths bond angles  243 
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  242 
Point Group  244 
Vibrations Vibrational Frequencies vibrations  241 
Vibrational Intensities  241 
Zero-point energies  241 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   196  
Dipole dipole  232 
Quadrupole quadrupole  229 
Polarizability polarizability  195 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1