return to home page

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

All data (experiment and calculated) in the CCCBDB for C9H8 (Indene)

Other names
1H-indene; benzocyclopentadiene;
INChI
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

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   256  
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 x0x
Nuclear Repulsion Energy   257  
HOMO-LUMO Energies HOMO energies   6  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  257  
Internal Coordinates bond lengths bond angles x257x
Products of moments of inertia moments of inertia x240x
Rotational Constants rotational constants x247x
Point Group  258 
Vibrations Vibrational Frequencies vibrations x246x
Vibrational Intensities  246 
Zero-point energies x246x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   173  
Dipole dipole  229 
Quadrupole quadrupole  202 
Polarizability polarizability  173 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1