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

All data (experiment and calculated) in the CCCBDB for C10H8 (naphthalene)

Other names
White tar; Camphor tar; Naftalen; Moth balls; NCI-C52904; Rcra waste number U165; UN 1334; UN 2304; Naphthaline; Tar camphor; Moth flakes; Naphthalin; Albocarbon; Naphthene; Dezodorator; naphthalene;
INChI
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

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   159  
Energy 298.15K   135  
Atomization Enthalpy 298.15K x129x
Atomization Enthalpy 0K  131 
Entropy (298.15K) entropy x119x
Entropy at any temperature   119  
Integrated Heat Capacity integrated heat capacity  119 
Heat Capacity (Cp) Heat capacity x119x
Nuclear Repulsion Energy   126  
HOMO-LUMO Energies HOMO energies   150  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  136  
Internal Coordinates bond lengths bond angles x136x
Products of moments of inertia moments of inertia x150x
Rotational Constants rotational constants x155x
Point Group  157 
Vibrations Vibrational Frequencies vibrations x148x
Vibrational Intensities  147 
Zero-point energies x148x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  137 
Quadrupole quadrupole  123 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   2 x