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Experimental data for C14H10 (Anthracene)

22 02 02 11 45
Other names
Anthracin; Paranaphthalene; Anthracen; Anthracene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H MWPLVEDNUUSJAV-UHFFFAOYSA-N C12=CC=CC=C1C=C3C(C=CC=C3)=C2 Anthracene
State Conformation
1Ag D2H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 221.00 8.00 kJ mol-1 TRC
Hfg(0K) enthalpy of formation   8.00 kJ mol-1 TRC
Entropy (298.15K) entropy 389.00   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 28.02   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 184.70 1.00 J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 3089   1996Mar/Ely:15358      
2 A1 3080          
3 A1 3063          

Calculated vibrational frequencies for C14H10 (Anthracene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C14H10 (Anthracene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Anthracene

Point Group D2h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C14H10 (Anthracene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 16
H-C 10

Connectivity
Atom 1 Atom 2
C1 C2
C1 C11
C1 H15
C2 C3
C2 H16
C3 C4
C3 H17
C4 C12
C4 H18
C5 C6
C5 C13
C5 H19
C6 C7
C6 H20
C7 C8
C7 H21
C8 C14
C8 H22
C9 C11
C9 C14
C9 H23
C10 C12
C10 C13
C10 H24
C11 C12
C13 C14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.439 0.006     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.530 0.005 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Ag D2h True           D2h 0 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C14H10 (Anthracene).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Ag D2h True       D2h 0 2

Calculated electric quadrupole moments for C14H10 (Anthracene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
26.700   1998Gus/Rui:163

Calculated electric dipole polarizability for C14H10 (Anthracene).
References
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squib reference DOI
1996Mar/ElY:15358 JML Martin, J El-Yazal, J-P Francois "Structure and Vibrational Spectrum of Some Polycyclic Aromatic Compounds Studied by Density Functional Theory. 1. Naphthalene, Phenanthrene, and Anthracene" J. Phys. Chem. 1996, 100, 15358-15367 10.1021/jp960598q
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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