CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	82.93	0.50	kJ mol^-1	TRC
Hfg(0K)	100.40	0.50	kJ mol^-1	TRC
Entropy (298.15K)	269.30		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.33		kJ mol^-1	TRC
Heat Capacity (298.15K)	82.44		J K^-1 mol^-1	webbook

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_1g	3062		Shim
2	A_1g	992		Shim
3	A_2g	1326		Shim
4	A_2u	673		Shim
5	B_1u	3068		Shim
6	B_1u	1010		Shim
7	B_2g	995		Shim
8	B_2g	703		Shim
9	B_2u	1310		Shim
10	B_2u	1150		Shim
11	E_1g	849		Shim
12	E_1u	3063		Shim
13	E_1u	1486		Shim
14	E_1u	1038		Shim
15	E_2g	3047		Shim
16	E_2g	1596		Shim
17	E_2g	1178		Shim
18	E_2g	606		Shim
19	E_2u	975		Shim
20	E_2u	410		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.397		1	2			1966Herzberg
rCH	1.084		1	7			1966Herzberg
aCCC	120		1	2	3		1966Herzberg
aHCC	120		1	2	8		1966Herzberg

Atom	x (Å)	y (Å)
C1	0.0000	1.3970
C2	1.2098	0.6985
C3	1.2098	-0.6985
C4	0.0000	-1.3970
C5	-1.2098	-0.6985
C6	-1.2098	0.6985
H7	0.0000	2.4810
H8	2.1486	1.2405
H9	2.1486	-1.2405
H10	0.0000	-2.4810
H11	-2.1486	-1.2405
H12	-2.1486	1.2405

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3970	2.4197	2.7940	2.4197	1.3970	1.0840	2.1543	3.4019	3.8780	3.4019	2.1543
C2	1.3970		1.3970	2.4197	2.7940	2.4197	2.1543	1.0840	2.1543	3.4019	3.8780	3.4019
C3	2.4197	1.3970		1.3970	2.4197	2.7940	3.4019	2.1543	1.0840	2.1543	3.4019	3.8780
C4	2.7940	2.4197	1.3970		1.3970	2.4197	3.8780	3.4019	2.1543	1.0840	2.1543	3.4019
C5	2.4197	2.7940	2.4197	1.3970		1.3970	3.4019	3.8780	3.4019	2.1543	1.0840	2.1543
C6	1.3970	2.4197	2.7940	2.4197	1.3970		2.1543	3.4019	3.8780	3.4019	2.1543	1.0840
H7	1.0840	2.1543	3.4019	3.8780	3.4019	2.1543		2.4810	4.2972	4.9620	4.2972	2.4810
H8	2.1543	1.0840	2.1543	3.4019	3.8780	3.4019	2.4810		2.4810	4.2972	4.9620	4.2972
H9	3.4019	2.1543	1.0840	2.1543	3.4019	3.8780	4.2972	2.4810		2.4810	4.2972	4.9620
H10	3.8780	3.4019	2.1543	1.0840	2.1543	3.4019	4.9620	4.2972	2.4810		2.4810	4.2972
H11	3.4019	3.8780	3.4019	2.1543	1.0840	2.1543	4.2972	4.9620	4.2972	2.4810		2.4810
H12	2.1543	3.4019	3.8780	3.4019	2.1543	1.0840	2.4810	4.2972	4.9620	4.2972	2.4810

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

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_1g	D_6h	True				0.000	NSRDS-NBS10		D_6h	0	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1981Bat/Buc:421	MR Battaglia, AD Buckingham, JH Williams "The electric quadrupole moments of benzene and hexafluorobenzene" Chem. Phys. Lett. 78, 421, 1981	10.1016/0009-2614(81)85228-1
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
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C:C	6
H-C	6

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Experimental data for C6H6+ (Benzene cation)

Experimental data for C₆H₆⁺ (Benzene cation)