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)		2.50	kJ mol-1	1996Dav/Bie:2590
Hfg(0K)	352.70	2.50	kJ mol-1	1996Dav/Bie:2590
Entropy (298.15K)			J K-1 mol-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol-1
Heat Capacity (298.15K)	79.21		J K-1 mol-1	TRC

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	A1	3086	2001Lap/Spa:10502
2	A1	3072	2001Lap/Spa:10502
3	A1	3037	2001Lap/Spa:10502
4	A1	1497	2001Lap/Spa:10502
5	A1	1439	2001Lap/Spa:10502
6	A1	1151	2001Lap/Spa:10502
7	A1	1028	2001Lap/Spa:10502
8	A1	998	2001Lap/Spa:10502
9	A1	973	2001Lap/Spa:10502
10	A1	605	2001Lap/Spa:10502
11	A2	945	2001Lap/Spa:10502				tentative
12	A2	816	2001Lap/Spa:10502				tentative
13	A2
14	B1	990	2001Lap/Spa:10502
15	B1	873	2001Lap/Spa:10502
16	B1	703	2001Lap/Spa:10502
17	B1	655	2001Lap/Spa:10502
18	B1	415	2001Lap/Spa:10502
19	B2	3070	2001Lap/Spa:10502
20	B2	3060	2001Lap/Spa:10502
21	B2	1593	2001Lap/Spa:10502
22	B2	1432	2001Lap/Spa:10502
23	B2	1310	2001Lap/Spa:10502
24	B2	1281	2001Lap/Spa:10502
25	B2	1159	2001Lap/Spa:10502
26	B2	1060	2001Lap/Spa:10502
27	B2	588	2001Lap/Spa:10502

vibrational zero-point energy: 18418.0 cm^-1
Calculated vibrational frequencies for C₆H₅ (phenyl).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C₆H₅ (phenyl).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group C_2v

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 C₆H₅ (phenyl).

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
H-C	5

Connectivity

Atom 1	Atom 2
C1	C2
C1	C3
C2	C4
C2	H7
C3	C5
C3	H8
C4	C6
C4	H9
C5	C6
C5	H10
C6	H11

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	2		2A1
13700	2	VEEL

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
8.320	0.040	8.670	0.020	1.097	0.004	1996Dav/Bie:2590

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for C₆H₅ (phenyl).
Electric quadrupole moment
Calculated electric quadrupole moments for C₆H₅ (phenyl).

References
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squib	reference	DOI
1996Dav/Bie:2590	GE Davico, VM Bierbaum, CH DePuy, GB Ellison, RR Squires "The C-H Bond Energy of Benzene" JACS 1995, 117, 2590-2599	10.1021/ja00114a023
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994

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