CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	225.50	2.50	kJ mol^-1	webbook
Hfg(0K)		2.50	kJ mol^-1	webbook
Heat Capacity (298.15K)	204.20	1.00	J K^-1 mol^-1	webbook

Bond Type	Count
C:C	19
H-C	10

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C2	C5
C2	C6
C3	C7
C3	C11
C4	C8
C4	C12
C5	C9
C5	C13
C6	C10
C6	C14
C7	C15
C7	H21
C8	C15
C8	H22
C9	C16
C9	H23
C10	C16
C10	H24
C11	C14
C11	H17
C12	C13
C12	H18
C13	H19
C14	H20
C15	H25
C16	H26

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_g	D_2h	True							D_2h	0	2

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_g	D_2h	True						D_2h	0	2

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C2	C5
C2	C6
C3	C7
C3	C11
C4	C8
C4	C12
C5	C9
C5	C13
C6	C10
C6	C14
C7	C15
C7	H21
C8	C15
C8	H22
C9	C16
C9	H23
C10	C16
C10	H24
C11	C14
C11	H17
C12	C13
C12	H18
C13	H19
C14	H20
C15	H25
C16	H26

squib	reference	DOI
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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Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C2	C5
C2	C6
C3	C7
C3	C11
C4	C8
C4	C12
C5	C9
C5	C13
C6	C10
C6	C14
C7	C15
C7	H21
C8	C15
C8	H22
C9	C16
C9	H23
C10	C16
C10	H24
C11	C14
C11	H17
C12	C13
C12	H18
C13	H19
C14	H20
C15	H25
C16	H26

Experimental data for C16H10 (Pyrene)

Experimental data for C₁₆H₁₀ (Pyrene)

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C2	C5
C2	C6
C3	C7
C3	C11
C4	C8
C4	C12
C5	C9
C5	C13
C6	C10
C6	C14
C7	C15
C7	H21
C8	C15
C8	H22
C9	C16
C9	H23
C10	C16
C10	H24
C11	C14
C11	H17
C12	C13
C12	H18
C13	H19
C14	H20
C15	H25
C16	H26