CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-408.80	kJ mol^-1	TRC
Hfg(0K)		kJ mol^-1	TRC
Entropy (298.15K)	321.20	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	86.03	J K^-1 mol^-1	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'	3035		Shim
2	A'	3031		Shim
3	A'	2966		Shim
4	A'	2964		Shim
5	A'	1771		Shim
6	A'	1460		Shim
7	A'	1440		Shim
8	A'	1430		Shim
9	A'	1375		Shim
10	A'	1248		Shim
11	A'	1159		Shim
12	A'	1060		Shim
13	A'	980		Shim
14	A'	844		Shim
15	A'	639		Shim
16	A'	429		Shim
17	A'	303		Shim
18	A"	3005		Shim
19	A"	2994		Shim
20	A"	1460		Shim
21	A"	1430		Shim
22	A"	1187		Shim
23	A"	1036		Shim
24	A"	607		Shim
25	A"	187		Shim
26	A"	136		Shim
27	A"	110		Shim

Bond Type	Count
H-C	6
C-C	1
C-O	2
C=O	1

Atom 1	Atom 2
C1	C2
C1	H6
C1	H7
C1	H8
C2	O3
C2	O4
O4	C5
C5	H9
C5	H10
C5	H11

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				1.720	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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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
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3COOCH3 (methyl acetate)

Experimental data for CH₃COOCH₃ (methyl acetate)