Experimental data for C₂₄H₁₂ (Coronene)

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)	295.00	11.00	kJ mol-1	webbook
Hfg(0K)		11.00	kJ mol-1	webbook
Heat Capacity (298.15K)	286.60	5.00	J K-1 mol-1	webbook

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
		Fundamental(cm-1)	Harmonic(cm-1)	Reference	(km mol-1)	unc.	Reference

Calculated vibrational frequencies for C₂₄H₁₂ (Coronene).

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

A	B	C	reference	comment

Calculated rotational constants for C₂₄H₁₂ (Coronene).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group D_6h

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 C₂₄H₁₂ (Coronene).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	12
C:C	30

Connectivity

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	C8
C3	C4
C3	C9
C4	C5
C4	C10
C5	C6
C5	C11
C6	C12
C7	C13
C7	C24
C8	C14
C8	C15
C9	C16
C9	C17
C10	C18
C10	C19
C11	C20
C11	C21
C12	C22
C12	C23
C13	C14
C13	H25
C14	H26
C15	C16
C15	H27
C16	H28
C17	C18
C17	H29
C18	H30
C19	C20
C19	H31
C20	H32
C21	C22
C21	H33
C22	H34
C23	C24
C23	H35
C24	H36

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1		1A1G

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
7.290	0.030			webbook

Electron Affinity (eV)

Electron Affinity	unc.	reference
0.470	0.090	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
					x	y	z	total				dipole	quadrupole
1	1	1A1G	D6h	True							D6h	0	1

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₂₄H₁₂ (Coronene).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
					xx	yy	zz				dipole	quadrupole
1	1	1A1G	D6h	True						D6h	0	1

Calculated electric quadrupole moments for C₂₄H₁₂ (Coronene).
Electric dipole polarizability (ų)

alpha	unc.	Reference
42.499		HCP_Polar

Calculated electric dipole polarizability for C₂₄H₁₂ (Coronene).

References
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squib	reference	DOI
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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