CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-956.00	1.20	kJ mol^-1	webbook	-1015. (webbook)
Hfg(0K)		1.20	kJ mol^-1	webbook	-1015. (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	1493		2000Bra/Hud:982				1
2	A_1g	556		2000Bra/Hud:982				2
3	A_2g	788		2000Bra/Hud:982				3
4	A_2u	210		2000Bra/Hud:982				11
5	B_1u	1330		2000Bra/Hud:982				12
6	B_1u	600		2000Bra/Hud:982				13
7	B_2g	719		2000Bra/Hud:982				4
8	B_2g	205		2000Bra/Hud:982				5
9	B_2u	1252		2000Bra/Hud:982				14
10	B_2u	278		2000Bra/Hud:982				15
11	E_1g	365		2000Bra/Hud:982				10
12	E_1u	1533		2000Bra/Hud:982				18
13	E_1u	1019		2000Bra/Hud:982				19
14	E_1u	313		2000Bra/Hud:982				20
15	E_2g	1656		2000Bra/Hud:982				6
16	E_2g	1162		2000Bra/Hud:982				7
17	E_2g	440		2000Bra/Hud:982				8
18	E_2g	267		2000Bra/Hud:982				9
19	E_2u	645		2000Bra/Hud:982				16
20	E_2u	137		2000Bra/Hud:982				17

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.401	0.014	1	2			1976Hellwege(II/7)
rCF	1.325	0.010	1	7			1976Hellwege(II/7)
aCCC	120		1	2	3			by symmetry
aCCF	120		1	2	8			by symmetry

Bond Type	Count
C:C	6
C-F	6

Atom 1	Atom 2
C1	C2
C1	C6
C1	F7
C2	C3
C2	F8
C3	C4
C3	F9
C4	C5
C4	F10
C5	C6
C5	F11
C6	F12

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

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							D_6h	0	1

squib	reference	DOI
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.
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
2000Bra/Hud:982	DA Braden, BS Hudson "C6F6 and sym-C6F3H3: Ab Initio and DFT Studies of Structure, Vibrations, and Inelastic Neutron Scattering Spectra" J. Phys. Chem. A 2000, 104, 982-989	10.1021/jp992580w
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C6F6 (hexafluorobenzene)

Experimental data for C₆F₆ (hexafluorobenzene)