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)	146.90	1.00	kJ mol-1	webbook
Hfg(0K)		1.00	kJ mol-1	webbook
Entropy (298.15K)	345.10	2.10	J K-1 mol-1	webbook
Integrated Heat Capacity (0 to 298.15K)			kJ mol-1
Heat Capacity (298.15K)	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)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
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: 26,815.0 cm^-1
Calculated vibrational frequencies for C₆H₅CHCH₂ (Styrene).

Rotational Constants (cm^-1)
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
1.358149E+07	amu3Å6		6.2189276165196E-113	gm3 cm6

Geometric Data

Point Group C_s

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
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	Degeneracy	squib

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for C₆H₅CHCH₂ (Styrene).
Electric quadrupole moment
Calculated electric quadrupole moments for C₆H₅CHCH₂ (Styrene).

References

squib	reference
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)
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov