CCCBDB listing of experimental data page 2

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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'	3123		2007AlS/Laa:3302-3305					CH stretch
2	A'	3097							CH stretch
3	A'	2885							CH₂ s-stretch
4	A'	1809							C=O str
5	A'	1609							C=C str
6	A'	1462							CH₂ sciss
7	A'	1358							CH₂ wag
8	A'	1328							CH bend
9	A'	1140							CC stretch
10	A'	1095							CO stretch
11	A'	1043							CO stretch
12	A'	939							CC stretch
13	A'	865							ring bend
14	A'	804							ring deform
15	A'	683							ring deform
16	A'	490							C=O bend
17	A"	2947							CH₂ a-stretch
18	A"	1153							CH₂ twist
19	A"	998							CH₂ rock
20	A"	973							CH oop bend
21	A"	830							ring out-of-plane bend
22	A"	663							ring out-of-plane bend
23	A"	366							ring deform
24	A"	208							ring deform

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

Atom 1	Atom 2
O1	C2
O1	C5
C2	C3
C2	H7
C2	H8
C3	C4
C3	H9
C4	C5
C4	H10
C5	O6

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^'	C_s	True	4.726	1.718		4.905	1981Alo/Leg:2191-2201		C_s	2	3

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	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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squib	reference	DOI
1981Alo/Leg:2191-2201	JL Alonso, AC Legon "Microwave rotational spectrum, ring-puckering vibrations, ring conformation and electric dipole moment of γ-crotonolactone"	10.1039/f29817702191
2007AlS/Laa:3302-3305	AA Al-Saadi, J Laane "Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone" J. Phys. Chem. A 2007, 111, 3302-3305	10.1021/jp068601l

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Experimental data for C4H4O2 (2(5H)-Furanone)

Experimental data for C₄H₄O₂ (2(5H)-Furanone)