CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-91.60	kJ mol^-1	webbook
Hfg(0K)		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)	74.31	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	2934		1983Tam/Hil:5508
2	A₁	2892		1983Tam/Hil:5508
3	A₁	1814		1983Tam/Hil:5508
4	A₁	1470		1983Tam/Hil:5508
5	A₁	1401		1983Tam/Hil:5508
6	A₁	1291		1983Tam/Hil:5508
7	A₁	1017		1983Tam/Hil:5508
8	A₁	848		1983Tam/Hil:5508
9	A₁	667		1983Tam/Hil:5508
10	A₂	2979		1983Tam/Hil:5508
11	A₂	1196		1983Tam/Hil:5508
12	A₂	1163		1983Tam/Hil:5508
13	A₂	909		1983Tam/Hil:5508
14	B₁	3005		1983Tam/Hil:5508				B1 and B2 switched
15	B₁	2979		1983Tam/Hil:5508
16	B₁	1209		1983Tam/Hil:5508
17	B₁	1073		1983Tam/Hil:5508
18	B₁	734		1983Tam/Hil:5508
19	B₁	395		1983Tam/Hil:5508
20	B₁	63		1983Tam/Hil:5508
21	B₂	2934		1983Tam/Hil:5508				B1 and B2 switched
22	B₂	1401		1983Tam/Hil:5508
23	B₂	1330		1983Tam/Hil:5508
24	B₂	1243		1983Tam/Hil:5508
25	B₂	1125		1983Tam/Hil:5508
26	B₂	957		1983Tam/Hil:5508
27	B₂	457		1983Tam/Hil:5508

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.527		2	3			1968Sch/Lau:221	one carbon is C=O Only RING structure parameters, need O and H ones to complete
rCC	1.556		3	5			1968Sch/Lau:221	NO GEOMETRY has been calculated for this molecule
rCO	1.202		1	2			1983Tam/Hil:5508
rCH	1.100		5	6			1983Tam/Hil:5508
aCCC	93.1		3	2	4		1968Sch/Lau:221	oxygen on middle C
aCCC	88		2	3	5		1968Sch/Lau:221	oxygen on end C
aCCC	90.9		3	5	4		1968Sch/Lau:221	opposite the O
aHCH	105.9		8	3	10		1983Tam/Hil:5508

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

Atom 1	Atom 2
O1	C2
C2	C3
C2	C4
C3	C5
C3	H8
C3	H10
C4	C5
C4	H9
C4	H11
C5	H6
C5	H7

	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

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				2.990	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1968Sch/Lau:221	Scharpen, Laurie, Microwave Spectrum, Ring-Puckering Potential Function, Ring Structure, and Dipole Moment of Cyclobutanone, J. of Chem. Phys., Vol. 49, # 1, pgs. 221-228	10.1063/1.1669813
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
1983Tam/Hil:5508	K Tamagawa, RL Hilderbrandt "Molecular Structure of Cyclobutanone As Determined by Combined Analysis of Electron Diffraction and Spectroscopic Data" J. Phys. Chem. 1983, 87, 5508-5516	10.1021/j150644a040
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 C4H6O (Cyclobutanone)

Experimental data for C₄H₆O (Cyclobutanone)