CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-298.00	1.40	kJ mol^-1	1992Dor:9
Hfg(0K)	-275.00	1.40	kJ mol^-1	1992Dor:9
Entropy (298.15K)	299.82	3.00	J K^-1 mol^-1	1992Dor:9
Integrated Heat Capacity (0 to 298.15K)	14.24		kJ mol^-1	1992Dor:9
Heat Capacity (298.15K)	71.01	4.00	J K^-1 mol^-1	1992Dor:9

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	2972		1959Bar/Bou:802				reassigned as C2 from C2V by CCCBDB
2	A	2857
3	A	2889
4	A	1509
5	A	1480
6	A	1361
7	A	1246
8	A	1210
9	A	1087
10	A	1030
11	A	1009
12	A	939
13	A	658
14	A
15	B	2998
16	B	2964
17	B	2889
18	B	1480
19	B	1397
20	B	1327
21	B	1286
22	B	1158
23	B	961
24	B	921
25	B	723
26	B	680
27	B

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.106		1	3			1992Kuchitsu(II/21)
rCC	1.542		3	6			1992Kuchitsu(II/21)
rCO	1.423		3	7			1992Kuchitsu(II/21)	average
aCCO	101		3	6	8		1992Kuchitsu(II/21)
aHCH	118		1	3	2		1992Kuchitsu(II/21)
dOCCO	41.8		7	3	6	8	1992Kuchitsu(II/21)

Bond Type	Count
H-C	6
C-C	1
C-O	4

Atom 1	Atom 2
C1	O4
C1	O5
C1	H6
C1	H7
C2	C3
C2	O4
C2	H8
C2	H11
C3	O5
C3	H9
C3	H10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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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	C₂	False							C₂	1	3
1	2	¹A^'	C_s	True							C_s	2	3
1	3	¹A	C₁	False							C₁	3	5

squib	reference	DOI
1959Bar/Bou:802	S. A. Barker, E. J. Bourne, R. M. Pinkard and D. H. Whiffen "Spectra of acetals. Part I. The infrared and Raman spectra of 1 : 3-dioxolan" J. Chem. Soc. 1959, 802-806	10.1039/jr9590000802
1992Dor:9	OV Dorofeeva "Ideal Gas thermodynamic properties of oxygen heterocyclic compounds Part 1. Three-membered, four-membered, and five-membered rings" Thermochimica Acta 194 (1992) 9-46	10.1016/0040-6031(92)80002-E
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.
2003Mel/Mil:227	DG Melnik, TA Miller, FC De Lucia " Observation of bands among the four lowest psuedorotational state of 1.3-dioxolane" J. Molecular Spec. 221, 227-238, 2003	10.1016/S0022-2852(03)00223-6
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H6O2 (1,3-Dioxolane)

Experimental data for C₃H₆O₂ (1,3-Dioxolane)