CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-76.69	0.92	kJ mol^-1	webbook
Hfg(0K)		0.92	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.399		1	7			1992Kuchitsu(II/21)	r0
rCO	1.433		7	8			1992Kuchitsu(II/21)	r0
aCOC	113.8		1	7	8		1992Kuchitsu(II/21)

Bond Type	Count
C:C	6
C-O	2
H-C	8

Atom 1	Atom 2
C1	C2
C1	C6
C1	O7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
O7	C8
C8	H14
C8	H15
C8	H16

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	0.694	1.055		1.262	2005Des/Psz:1708	x=a, y=b	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	O7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
O7	C8
C8	H14
C8	H15
C8	H16

squib	reference	DOI
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
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
2005Des/Psz:1708	O Desyatnyk, L Pszczolkowski, S Thorwirth, TM Krygowski, Z Kisiel "The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde" Phys. Chem. Chem. Phys. 7(8) 1708-1715, 2005	10.1039/b501041a
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	O7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
O7	C8
C8	H14
C8	H15
C8	H16

Experimental data for C6H5OCH3 (Anisole)

Experimental data for C₆H₅OCH₃ (Anisole)

Atom 1	Atom 2
C1	C2
C1	C6
C1	O7
C2	C3
C2	H9
C3	C4
C3	H10
C4	C5
C4	H11
C5	C6
C5	H12
C6	H13
O7	C8
C8	H14
C8	H15
C8	H16