CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-80.50	0.60	kJ mol^-1	1992Dor:9
Hfg(0K)	-60.47	0.60	kJ mol^-1	1992Dor:9
Entropy (298.15K)	271.43		J K^-1 mol^-1	1992Dor:9
Integrated Heat Capacity (0 to 298.15K)	12.88		kJ mol^-1	1992Dor:9
Heat Capacity (298.15K)	61.54	2.00	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	A₁	2959
2	A₁	2930
3	A₁	1473
4	A₁	1461
5	A₁	1342
6	A₁	1134
7	A₁	1018
8	A₁	908
9	A₂	3000
10	A₂	1283
11	A₂	1185
12	A₂	986
13	B₁	3007
14	B₁	2940
15	B₁	1225
16	B₁	1142
17	B₁	836
18	B₁	90
19	B₂	2966
20	B₂	1508
21	B₂	1458
22	B₂	1363
23	B₂	1228
24	B₂	936

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.543		1	5			1976Hellwege(II/7)
rCO	1.446		1	10			1976Hellwege(II/7)
rCH	1.093		1	6			1976Hellwege(II/7)
rCH	1.094		3	5			1976Hellwege(II/7)
aCOC	91.8		1	10	2		1976Hellwege(II/7)
aCCC	84.6		1	5	2		1976Hellwege(II/7)
aHCH	110		6	1	7		1976Hellwege(II/7)
aHCH	110.8		3	5	4		1976Hellwege(II/7)
aCCO	91.8		5	1	10		1976Hellwege(II/7)
aHCC	114.83		1	5	3		1976Hellwege(II/7)	by symmetry

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

Atom 1	Atom 2
O1	C3
O1	C4
C2	C3
C2	C4
C2	H5
C2	H6
C3	H7
C3	H8
C4	H9
C4	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
You are here: Experimental > One molecule all properties

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	¹A₁	C_2v	True				1.940	NSRDS-NBS10	MW	C_2v	1	2
1	2	¹A^'	C_s	False							C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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
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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Experimental data for C3H6O (Oxetane)

Experimental data for C₃H₆O (Oxetane)