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Experimental data for C10H8 (naphthalene)

22 02 02 11 45
Other names
White tar; Camphor tar; Naftalen; Moth balls; Naphthaline; Tar camphor; Moth flakes; Naphthalin; Albocarbon; Naphthene; Dezodorator; naphthalene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N C12=CC=CC=C1C=CC=C2 naphthalene
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 150.60 1.10 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.10 kJ mol-1 webbook
Entropy (298.15K) entropy 334.80 0.40 J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 133.02   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 Ag 3060   1996Mar/ElY:15358       Ag
2 Ag 3031   1996Mar/ElY:15358       Ag
3 Ag 1577   1996Mar/ElY:15358       Ag
4 Ag 1460   1996Mar/ElY:15358       Ag
5 Ag 1376   1996Mar/ElY:15358       Ag
6 Ag 1145   1996Mar/ElY:15358       Ag
7 Ag 1025   1996Mar/ElY:15358       Ag
8 Ag 758   1996Mar/ElY:15358       Ag
9 Ag 512   1996Mar/ElY:15358       Ag
10 Au 970   1996Mar/ElY:15358       Au
11 Au 841   1996Mar/ElY:15358       Au
12 Au 581   1996Mar/ElY:15358       Au
13 Au 195   1996Mar/ElY:15358       Au
14 B1g 943   1996Mar/ElY:15358       B2g
15 B1g 717   1996Mar/ElY:15358       B2g
16 B1g 386   1996Mar/ElY:15358       B2g
17 B1u 3065   1996Mar/ElY:15358       B2u
18 B1u 3058   1996Mar/ElY:15358       B2u
19 B1u 1595   1996Mar/ElY:15358       B2u
20 B1u 1389   1996Mar/ElY:15358       B2u
21 B1u 1265   1996Mar/ElY:15358       B2u
22 B1u 1125   1996Mar/ElY:15358       B2u
23 B1u 753   1996Mar/ElY:15358       B2u
24 B1u 359   1996Mar/ElY:15358       B2u
25 B2g 980   1996Mar/ElY:15358       B3g
26 B2g 876   1996Mar/ElY:15358       B3g
27 B2g 770   1996Mar/ElY:15358       B3g
28 B2g 461   1996Mar/ElY:15358       B3g
29 B2u 3090   1996Mar/ElY:15358       B3u
30 B2u 3027   1996Mar/ElY:15358       B3u
31 B2u 1506   1996Mar/ElY:15358       B3u
32 B2u 1361   1996Mar/ElY:15358       B3u
33 B2u 1209   1996Mar/ElY:15358       B3u
34 B2u 1138   1996Mar/ElY:15358       B3u
35 B2u 1008   1996Mar/ElY:15358       B3u
36 B2u 618   1996Mar/ElY:15358       B3u
37 B3g 3092   1996Mar/ElY:15358       B1g
38 B3g 3060   1996Mar/ElY:15358       B1g
39 B3g 1624   1996Mar/ElY:15358       B1g
40 B3g 1438   1996Mar/ElY:15358       B1g
41 B3g 1239   1996Mar/ElY:15358       B1g
42 B3g 1158   1996Mar/ElY:15358       B1g
43 B3g 935   1996Mar/ElY:15358       B1g
44 B3g 506   1996Mar/ElY:15358       B1g
45 B3u 958   1996Mar/ElY:15358       B1u
46 B3u 782   1996Mar/ElY:15358       B1u
47 B3u 476   1996Mar/ElY:15358       B1u
48 B3u 176   1996Mar/ElY:15358       B1u

vibrational zero-point energy: 31337.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C10H8 (naphthalene).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.10405 0.04113 0.02948 2003Kab/Kas:3691

Calculated rotational constants for C10H8 (naphthalene).
Product of moments of inertia moments of inertia
3.796902E+07amu3Å6   1.7385907944744E-112gm3 cm6
Geometric Data
picture of naphthalene

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
rCC 1.410   2 3 1976Hellwege(II/7) outside CC
rCC 1.370   1 2 1976Hellwege(II/7)
rCC 1.420   1 9 1976Hellwege(II/7)
rCC 1.420   9 10 1976Hellwege(II/7)
aCCC 119.4 1 9 10 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C10H8 (naphthalene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 11
H-C 8

Connectivity
Atom 1 Atom 2
C1 C2
C1 C9
C1 H11
C2 C3
C2 H12
C3 C4
C3 H13
C4 C10
C4 H14
C5 C6
C5 C10
C5 H15
C6 C7
C6 H16
C7 C8
C7 H17
C8 C9
C8 H18
C9 C10
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
8.144 0.001     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
-0.191   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 C10H8 (naphthalene).
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 C10H8 (naphthalene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
17.400   1998Gus/Rui:163

Calculated electric dipole polarizability for C10H8 (naphthalene).
References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
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
2003Kab/Kas:3691 MH Kabir, S Kasahara, W Demtroder, Y Tatamitani, A Doi, H Kato, M Baba "Doppler-free laser polarization and optical-optical double resonance polarization labeling spectroscopies of a large molcule: Naphthalene" J. Chem. Phys. 119(7), 3691, 2003 10.1063/1.1590961
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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