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Experimental data for C9H8 (Indene)

22 02 02 11 45
Other names
1H-indene; benzocyclopentadiene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 YBYIRNPNPLQARY-UHFFFAOYSA-N C12=C(C=CC2)C=CC=C1 1H-indene
State Conformation
1A' CS
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 161.20 2.30 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   2.30 kJ mol-1 webbook
Heat Capacity (298.15K) heat capacity 123.14   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 A' 3151   1995Klo:2307      
2 A' 3132          
3 A' 3081          
4 A' 3075          
5 A' 3064          
6 A' 3052          
7 A' 2905          
8 A' 1615          
9 A' 1592          
10 A' 1558          
11 A' 1469          
12 A' 1462          
13 A' 1404          
14 A' 1364          
15 A' 1316          
16 A' 1289          
17 A' 1228          
18 A' 1206          
19 A' 1168          
20 A' 1154          
21 A' 1111          
22 A' 1069          
23 A' 1020          
24 A' 947          
25 A' 862          
26 A' 834          
27 A' 731          
28 A' 592          
29 A' 534          
30 A' 380          
31 A" 2919          
32 A" 1125          
33 A" 972          
34 A" 943          
35 A" 926          
36 A" 917          
37 A" 854          
38 A" 766          
39 A" 718          
40 A" 690          
41 A" 549          
42 A" 415          
43 A" 388          
44 A" 206          
45 A" 189          

vibrational zero-point energy: 29969.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C9H8 (Indene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.12592 0.05273 0.03743 NISTHydrocarbon

Calculated rotational constants for C9H8 (Indene).
Product of moments of inertia moments of inertia
1.927321E+07amu3Å6   8.8251498098064E-113gm3 cm6
Geometric Data
picture of Indene

Point Group Cs


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 1.415 0.170 1 2 1976Hellwege(II/7) mean value of ALL CC bonds

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C9H8 (Indene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 6
C-C 3
C=C 1
H-C 8

Connectivity
Atom 1 Atom 2
C1 C2
C1 C4
C1 H10
C2 C3
C2 H11
C3 C6
C3 H12
C4 C5
C4 H13
C5 C6
C5 C9
C6 C7
C7 C8
C7 H14
C8 C9
C8 H15
C9 H16
C9 H17
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.140 0.010     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 1A' Cs True       0.620 1993Cam:4153-4155 ± 0.02 D μ0 Cs 2 3
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 C9H8 (Indene).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C9H8 (Indene).
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.  
1993Cam:4153-4155 W Caminati "Low-energy Vibrations of lndene" J. CHEM. SOC. FARADAY TRANS., 1993, 89(23), 4153-4155 10.1039/FT9938904153
1995Klo:2307 TD Klots "Vibrational spectra of indene. Part 4. Calibration, assignment, and ideal-gas thermodynamics" Spectrochemica Acta A 51 (1995) 2307-2324 10.1016/0584-8539(95)01431-4
NISThydrocarbon NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) 10.18434/T4PC70
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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