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Experimental data for C13H10 (Fluorene)

22 02 02 11 45
Other names
9H-Fluorene; o-Biphenylenemethane; Diphenylenemethane; 2,2'-Methylenebiphenyl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 NIHNNTQXNPWCJQ-UHFFFAOYSA-N C1(C=CC=C2)=C2C3=C(C=CC=C3)C1
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 176.70 3.10 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   3.10 kJ mol-1 webbook
Heat Capacity (298.15K) heat capacity 173.10 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 3076   2013Cha/Das:162-169       estimate
2 A1 3054   2013Cha/Das:162-169 51.8    
3 A1 3031     6.2    
4 A1 3024     14.2    
5 A1 2910     9.2    
6 A1 1586           estimate
7 A1 1583           estimate
8 A1 1476           estimate
9 A1 1450           estimate
10 A1 1420     6.3    
11 A1 1340           estimate
12 A1 1290           estimate
13 A1 1231     2.5    
14 A1 1186           estimate
15 A1 1166           estimate
16 A1 1093     1.5    
17 A1 1027           estimate
18 A1 844           estimate
19 A1 740           estimate
20 A1 627     6.2    
21 A1 411           estimate
22 A1 216           estimate
23 A2 1134           estimate
24 A2 977           estimate
25 A2 944           estimate
26 A2 868           estimate
27 A2 782           estimate
28 A2 727           estimate
29 A2 566           estimate
30 A2 430           estimate
31 A2 270           estimate
32 A2 129           estimate

Calculated vibrational frequencies for C13H10 (Fluorene).
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
0.07259 0.01957 0.01546 2007Tho/The:1309-1314

Calculated rotational constants for C13H10 (Fluorene).
Product of moments of inertia moments of inertia
2.180996E+08amu3Å6   9.98671888347648E-112gm3 cm6
Geometric Data
picture of Fluorene

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 C13H10 (Fluorene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 3
C:C 12

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 C5
C1 H14
C2 C4
C2 C6
C3 C5
C3 C7
C4 C5
C4 C12
C5 C13
C6 C8
C6 H16
C7 C9
C7 H17
C8 C10
C8 H18
C9 C11
C9 H19
C10 C12
C10 H20
C11 C13
C11 H21
C12 H22
C13 H23
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.910 0.020     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 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 C13H10 (Fluorene).
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 C13H10 (Fluorene).
References
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squib reference DOI
2007Tho/The:1309-1314 S. Thorwirth, P Theule, CA Gottlieb, MC McCarthy, P Thaddeus "ROTATIONAL SPECTRA OF SMALL PAHs: ACENAPHTHYLENE, AZULENE, AND FLUORENE" Astrophysical Journal 662 1309 - 1314, 2007 10.1086/518026
2013Cha/Das:162-169 S Chakraborty, P Das, S Manogaran, PK Das "Vibrational spectra of fluorene, 1-methylfluorene and 1,8-dimethylfluorene" Vibrational Spectroscopy 68 (2013) 162– 169 10.1016/j.vibspec.2013.07.001
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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