CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	29.80	0.84	kJ mol^-1	webbook
Hfg(0K)		0.84	kJ mol^-1	webbook
Entropy (298.15K)	360.50	0.50	J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	127.40		J K^-1 mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.399	0.003	1	2			1987Kuchitsu(II/15)
rCC	1.524	0.009	1	7			1987Kuchitsu(II/15)
rCC	1.535	0.012	7	8			1987Kuchitsu(II/15)
rCH	1.094	0.004	2	9			1987Kuchitsu(II/15)	average of all C-H
aCCC	111.8	1.5	1	7	8		1987Kuchitsu(II/15)

Bond Type	Count
C-C	2
C:C	6
H-C	10

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
C7	C8
C7	H14
C7	H15
C8	H16
C8	H17
C8	H18

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				0.590	NSRDS-NBS10	DT	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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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
C7	C8
C7	H14
C7	H15
C8	H16
C8	H17
C8	H18

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
C7	C8
C7	H14
C7	H15
C8	H16
C8	H17
C8	H18

Experimental data for C6H5CH2CH3 (Ethylbenzene)

Experimental data for C₆H₅CH₂CH₃ (Ethylbenzene)

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
C7	C8
C7	H14
C7	H15
C8	H16
C8	H17
C8	H18