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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   145  
Energy 298.15K   134  
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   112  
HOMO-LUMO Energies HOMO energies   135  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  122  
Internal Coordinates bond lengths bond angles x122x
Products of moments of inertia moments of inertia x137x
Rotational Constants rotational constants x141x
Point Group  143 
Vibrations Vibrational Frequencies vibrations x135x
Vibrational Intensities  134 
Zero-point energies x135x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole  129 
Quadrupole quadrupole  117 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   2  
Conformations   1