National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

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

Other names
1H-indene; benzocyclopentadiene;

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      
Energy 0K   263  
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   263  
HOMO-LUMO Energies HOMO energies   17  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  264  
Internal Coordinates bond lengths bond angles x264x
Products of moments of inertia moments of inertia x247x
Rotational Constants rotational constants x254x
Point Group  265 
Vibrations Vibrational Frequencies vibrations x11340x
Vibrational Intensities  256 
Zero-point energies x252x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   178  
Dipole dipole  235 
Quadrupole quadrupole  207 
Polarizability polarizability  179 
Other results Spin   0  
Number of basis functions   26  
Conformations   1  
2015 06 10 17:36