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Experimental data for C14H10 (Phenanthrene)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H YNPNZTXNASCQKK-UHFFFAOYSA-N C12=CC=CC=C1C(C=CC=C3)=C3C=C2
State Conformation
1A1 C2V
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 202.20 2.30 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   2.30 kJ mol-1 webbook
Heat Capacity (298.15K) heat capacity 185.70 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
7 A1 1613   2012Kow/Yam:154301      
8 A1 1580          
9 A1 1526          
10 A1 1450          
11 A1 1423          
12 A1 1355          
14 A1 1257          
15 A1 1199          
16 A1 1165          
18 A1 1063          
19 A1 833          
20 A1 714          
21 A1 544          
22 A1 408          
23 A1 246          
55 B2 1434          
60 B2 1019          
62 B2 875          
63 B2 731          
64 B2 620          
65 B2 500          
66 B2 471          

Calculated vibrational frequencies for C14H10 (Phenanthrene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.05359 0.01834 0.01366 2012Kow/Yam:154301

Calculated rotational constants for C14H10 (Phenanthrene).
Product of moments of inertia moments of inertia
3.568628E+08amu3Å6   1.63406484230515E-111gm3 cm6
Geometric Data
picture of Phenanthrene

Point Group C2v


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 (Phenanthrene).

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 C4
C1 H15
C2 C5
C2 H16
C3 C4
C3 C7
C3 H17
C4 C8
C5 C6
C5 C9
C6 C10
C6 H18
C7 C11
C7 H19
C8 C9
C8 C12
C9 C13
C10 C14
C10 H20
C11 C12
C11 H21
C12 H22
C13 C14
C13 H23
C14 H24
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C2v True           C2v 1 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 (Phenanthrene).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C14H10 (Phenanthrene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
24.779   1998Gus/Rui:163

Calculated electric dipole polarizability for C14H10 (Phenanthrene).
References
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squib reference DOI
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
2012Kow/Yam:154301 Y Kowaka, T Yamanaka, M Baba "Electronic, vibrational, and rotational structures in the S0 1A1 and S1 1A1 states of phenanthrene" J. Chem. Phys. 136, 154301 (2012) 10.1063/1.3703755
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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