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 C12H8 (Acenaphthylene)

Other names
Acenaphthalene; Cyclopenta[de]naphthalene;

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   18  
Energy 298.15K   0  
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   17  
HOMO-LUMO Energies HOMO energies   18  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  18  
Internal Coordinates bond lengths bond angles  18 
Products of moments of inertia moments of inertia  18 
Rotational Constants rotational constants  18 
Point Group  19 
Vibrations Vibrational Frequencies vibrations  918 
Vibrational Intensities  17 
Zero-point energies  17 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   11  
Dipole dipole  15 
Quadrupole quadrupole  11 
Polarizability polarizability  14 
Other results Spin   0  
Number of basis functions   1  
Conformations   1  
2015 06 10 17:36