CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-34.70	0.40	kJ mol^-1	1977Ped/Ryl
Hfg(0K)	-21.60	0.40	kJ mol^-1	1977Ped/Ryl
Entropy (298.15K)	267.00		J K^-1 mol^-1	1977Ped/Ryl
Integrated Heat Capacity (0 to 298.15K)	12.35		kJ mol^-1	1992Dor:9
Heat Capacity (298.15K)	65.40		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	A₁	3161		Shim
2	A₁	3140		Shim
3	A₁	1491		Shim
4	A₁	1384		Shim
5	A₁	1140		Shim
6	A₁	1066		Shim
7	A₁	995		Shim
8	A₁	871		Shim
9	A₂	838		Shim
10	A₂	728		Shim
11	A₂	603		Shim
12	B₁	863		Shim
13	B₁	745		Shim
14	B₁	613		Shim
15	B₂	3154		Shim
16	B₂	3129		Shim
17	B₂	1556		Shim
18	B₂	1267		Shim
19	B₂	1180		Shim
20	B₂	1040		Shim
21	B₂	873		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.362		1	2			1966Herzberg
rCC	1.361		2	4			1966Herzberg
rCC	1.431		4	5			1966Herzberg
rCH	1.076		2	6			1966Herzberg
aCOC	106.6		2	1	3		1966Herzberg
aCCO	110.7		1	2	4		1966Herzberg
aCCC	106.1		2	4	5		1966Herzberg
aHCC	127.9		2	4	8		1966Herzberg
aHCO	115.9		1	2	6		1966Herzberg
aHCC	133.4		4	2	6		1966Herzberg	by symmetry
aHCC	126		5	4	8		1966Herzberg	by symmetry

Atom	y (Å)	z (Å)
O1	0.0000	1.1626
C2	1.0920	0.3487
C3	-1.0920	0.3487
C4	0.7169	-0.9596
C5	-0.7169	-0.9596
H6	2.0473	0.8439
H7	-2.0473	0.8439
H8	1.3509	-1.8290
H9	-1.3509	-1.8290

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3620	1.3620	2.2401	2.2401	2.0720	2.0720	3.2825	3.2825
C2	1.3620		2.1840	1.3610	2.2324	1.0760	3.1781	2.1930	3.2726
C3	1.3620	2.1840		2.2324	1.3610	3.1781	1.0760	3.2726	2.1930
C4	2.2401	1.3610	2.2324		1.4338	2.2411	3.3005	1.0760	2.2431
C5	2.2401	2.2324	1.3610	1.4338		3.3005	2.2411	2.2431	1.0760
H6	2.0720	1.0760	3.1781	2.2411	3.3005		4.0946	2.7621	4.3234
H7	2.0720	3.1781	1.0760	3.3005	2.2411	4.0946		4.3234	2.7621
H8	3.2825	2.1930	3.2726	1.0760	2.2431	2.7621	4.3234		2.7017
H9	3.2825	3.2726	2.1930	2.2431	1.0760	4.3234	2.7621	2.7017

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.700	O1	C2	H6	115.900
O1	C3	C5	110.700	O1	C3	H7	115.900
C2	O1	C3	106.600	C2	C4	C5	106.000
C2	C4	H8	127.900	C3	C5	C4	106.000
C3	C5	H9	127.900	C4	C2	H6	133.400
C4	C5	H9	126.100	C5	C3	H7	133.400
C5	C4	H8	126.100

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				0.660	NSRDS-NBS10	MW	C_2v	1	2

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
1977Ped/Ryl	J. B. Pedley; J. Rylance. , Sussex-N.P.L. computer analysed thermochemical data: organic and organometallic compounds. Brighton, Eng. : University of Sussex, 1977
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
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-O	2
C=C	2
C-C	1
H-C	4

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Experimental data for C4H4O+ (Furan cation)

Experimental data for C₄H₄O⁺ (Furan cation)