CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-96.36	0.59	kJ mol^-1	webbook
Hfg(0K)		0.59	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	103.22		J K^-1 mol^-1	webbook
Barrier to Internal Rotation	14.1		kJ mol^-1	1969Ped/Wes:59	V2=1175+-20 cm^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.398		1	2			1976Hellwege(II/7)	regular hexagon assuemd for carbons
rCH	1.084		2	9			1976Hellwege(II/7)	ortho C
rCH	1.076		3	10			1976Hellwege(II/7)	meta C
rCH	1.082		4	11			1976Hellwege(II/7)	para C
rCO	1.364		1	7			1976Hellwege(II/7)	rs
rOH	0.956		7	8			1976Hellwege(II/7)
aHOC	109		1	7	8		1976Hellwege(II/7)

Bond Type	Count
C:C	6
C-O	1
H-C	5
H-O	1

Atom 1	Atom 2
C1	C2
C1	C6
C1	O7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
O7	H8

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True				1.224	1979Lar:175		C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1969Ped/Wes:59	T Pedersen, NW Larsen, L Nygaard "MICROWAVE SPECTRA OF 6 MONODEUTERIOPHENOLS . MOLECULAR STRUCTURE, DIPOLE MOMENT, AND BARRIER TO INTERNAL ROTATION OF PHENOL" J. Mol. Struct. 4(1) 59, 1969	10.1016/0022-2860(69)85029-5
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.
1979Lar:175	NW Larsen "Microeave spectra of the six mono-13C substituted phenols and of some monodeuterated species of phenol. Complete substitution structure and absolute dipole moment" J. Mol Struct. 51 (1979) 175-190	10.1016/0022-2860(79)80292-6
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C6H5OH (phenol)

Experimental data for C₆H₅OH (phenol)