CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.093	0.013	1	9			1987Kuchitsu(II/15)
rCO	1.208	0.002	3	7			1987Kuchitsu(II/15)
rCC	1.341	0.005	4	5			1987Kuchitsu(II/15)
rCC	1.509	0.002	3	5			1987Kuchitsu(II/15)
aHCC	118.7	5.8	5	4	10		1987Kuchitsu(II/15)
aCCC	110.4	0.3	3	5	4		1987Kuchitsu(II/15)
aCCO	124.9	1.1	1	3	7		1987Kuchitsu(II/15)
aHCH	113.2	8.7	8	1	9		1987Kuchitsu(II/15)

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	O6
C3	C5
C3	O7
C4	C5
C4	H10
C5	H11

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							C_2v	1	2

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	¹A₁	C_2v	True						C_2v	1	2

	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
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C5H4O2 (4-Cyclopentene-1,3-dione)

Experimental data for C₅H₄O₂ (4-Cyclopentene-1,3-dione)