CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-315.30	0.80	kJ mol^-1	webbook
Hfg(0K)		0.80	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	92.10		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_g	2968		Shim
2	A_g	2856		Shim
3	A_g	1444		Shim
4	A_g	1397		Shim
5	A_g	1305		Shim
6	A_g	1128		Shim
7	A_g	1015		Shim
8	A_g	837		Shim
9	A_g	435		Shim
10	A_g	424		Shim
11	A_u	2970		Shim
12	A_u	2863		Shim
13	A_u	1449		Shim
14	A_u	1369		Shim
15	A_u	1256		Shim
16	A_u	1136		Shim
17	A_u	1086		Shim
18	A_u	881		Shim
19	A_u	288		Shim
20	B_g	2968		Shim
21	B_g	2856		Shim
22	B_g	1459		Shim
23	B_g	1335		Shim
24	B_g	1217		Shim
25	B_g	1110		Shim
26	B_g	853		Shim
27	B_g	490		Shim
28	B_u	2970		Shim
29	B_u	2863		Shim
30	B_u	1457		Shim
31	B_u	1378		Shim
32	B_u	1291		Shim
33	B_u	1052		Shim
34	B_u	889		Shim
35	B_u	610		Shim
36	B_u	274		Shim

Bond Type	Count
H-C	8
C-C	2
C-O	4

Atom 1	Atom 2
C1	C3
C1	O6
C1	H7
C1	H12
C2	C4
C2	O6
C2	H8
C2	H11
C3	O5
C3	H10
C3	H14
C4	O5
C4	H9
C4	H13

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	C_2h	True							C_2h	0	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	C3
C1	O6
C1	H7
C1	H12
C2	C4
C2	O6
C2	H8
C2	H11
C3	O5
C3	H10
C3	H14
C4	O5
C4	H9
C4	H13

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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C3
C1	O6
C1	H7
C1	H12
C2	C4
C2	O6
C2	H8
C2	H11
C3	O5
C3	H10
C3	H14
C4	O5
C4	H9
C4	H13

Experimental data for C4H8O2 (1,4-Dioxane)

Experimental data for C₄H₈O₂ (1,4-Dioxane)

Atom 1	Atom 2
C1	C3
C1	O6
C1	H7
C1	H12
C2	C4
C2	O6
C2	H8
C2	H11
C3	O5
C3	H10
C3	H14
C4	O5
C4	H9
C4	H13