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Experimental data for C6H5CHCH2 (Styrene)

22 02 02 11 45
Other names
Styreen; Styrolene; Benzene, vinyl-; Styron; Vinylbenzene; Styrol; Stirolo; Cinnaminol; Cinnamenol; Phenylethylene; Styrole; Vinylbenzen; Vinylbenzol; Styren; Phenylethene; Phenethylene; Benzene, ethenyl-; Cinnamol; Cinnamene; Ethenylbenzene; Ethylene, phenyl-; styrene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N C=CC1=CC=CC=C1 styrene
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 146.90 1.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.00 kJ mol-1 webbook
Entropy (298.15K) entropy 345.10 2.10 J K-1 mol-1 webbook
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 151.29 0.76 J K-1 mol-1 webbook
Barrier to Internal Rotation 13.8   kJ mol-1 1988Cam/Vog:384 V2=1151(20) V4=-276(7) cm-1
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' 3085   2003Gra/Fer:255      
2 A' 3060   2003Gra/Fer:255      
3 A' 3055   2003Gra/Fer:255      
4 A' 3041   2003Gra/Fer:255      
5 A' 3035   2003Gra/Fer:255      
6 A' 3027   2003Gra/Fer:255      
7 A' 3008   2003Gra/Fer:255      
8 A' 2980   2003Gra/Fer:255      
9 A' 1630   2003Gra/Fer:255      
10 A' 1601   2003Gra/Fer:255      
11 A' 1576   2003Gra/Fer:255      
12 A' 1494   2003Gra/Fer:255      
13 A' 1450   2003Gra/Fer:255      
14 A' 1412   2003Gra/Fer:255      
15 A' 1334   2003Gra/Fer:255      
16 A' 1317   2003Gra/Fer:255      
17 A' 1296   2003Gra/Fer:255      
18 A' 1202   2003Gra/Fer:255      
19 A' 1182   2003Gra/Fer:255      
20 A' 1156   2003Gra/Fer:255      
21 A' 1083   2003Gra/Fer:255      
22 A' 1033   2003Gra/Fer:255      
23 A' 1021   2003Gra/Fer:255      
24 A' 995   2003Gra/Fer:255      
25 A' 775   2003Gra/Fer:255      
26 A' 620   2003Gra/Fer:255      
27 A' 555   2003Gra/Fer:255      
28 A' 436   2003Gra/Fer:255      
29 A' 239   2003Gra/Fer:255      
30 A" 985   2003Gra/Fer:255      
31 A"            
32 A"            
33 A" 909   2003Gra/Fer:255      
34 A"            
35 A" 841   2003Gra/Fer:255      
36 A" 783   2003Gra/Fer:255      
37 A" 699   2003Gra/Fer:255      
38 A" 633   2003Gra/Fer:255      
39 A" 447   2003Gra/Fer:255      
40 A" 422   2003Gra/Fer:255      
41 A" 213   2003Gra/Fer:255      
42 A"            

vibrational zero-point energy: 26815.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C6H5CHCH2 (Styrene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.17223 0.05154 0.03973 1988Cam/Vog:384

Calculated rotational constants for C6H5CHCH2 (Styrene).
Product of moments of inertia moments of inertia
1.358149E+07amu3Å6   6.2189276165196E-113gm3 cm6
Geometric Data
picture of Styrene

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C6H5CHCH2 (Styrene).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 C2
C1 C6
C1 C7
C2 C3
C2 H9
C3 C4
C3 H10
C4 C5
C4 H11
C5 C6
C5 H12
C6 H13
C7 C8
C7 H14
C8 H15
C8 H16
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
8.464 0.001 8.480   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           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 C6H5CHCH2 (Styrene).
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 C6H5CHCH2 (Styrene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
14.409   1998Gus/Rui:163

Calculated electric dipole polarizability for C6H5CHCH2 (Styrene).
References
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squib reference DOI
1988Cam/Vog:384 W Caminati, B Vogelsanger, A Bauder "Rotational Spectrum of Styrene Observed by Microwave Fourier Transform Spectroscopy" J. Mol. Spec. 128, 384-398 (1988) 10.1016/0022-2852(88)90155-5
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
2003Gra/Fer:255 JM Granadino-Roldan, M Fernandez-Gomez, A Navarro "The vibrational analysis of styrene, revisited" Chem. Phys. Lett. 372(1-2) 255-262, 2003 10.1016/S0009-2614(03)00416-0
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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