CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	ISAKRJDGNUQOIC-UHFFFAOYSA-N	O=C(N1)C=CNC1=O	pyrimidine-2,4(1H,3H)-dione
InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H	ISAKRJDGNUQOIC-JYEHRPOANA-N	O=C(N1)C=CNC1=O	pyrimidine-2,4(1H,3H)-dione

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.371	0.002	6	7			1967Ste:1102
rCN	1.376	0.002	3	7			1967Ste:1102
rCN	1.371	0.002	1	3			1967Ste:1102
rCC	1.430	0.002	1	2			1967Ste:1102
rCC	1.340	0.002	1	4			1967Ste:1102
rCN	1.358	0.002	4	6			1967Ste:1102
rCO	1.215	0.002	1	5			1967Ste:1102
rCO	1.245	0.001	1	5			1967Ste:1102
rCH	0.931	0.020	2	9			1967Ste:1102
rNH	0.836	0.018	6	12			1967Ste:1102
rCH	0.957	0.020	4	11			1967Ste:1102
rNH	0.877	0.021	3	10			1967Ste:1102
aNCN	114	0.1	3	7	6		1967Ste:1102
aCNC	126.7	0.2	1	3	7		1967Ste:1102
aCCN	115.5	0.1	2	1	3		1967Ste:1102
aCCC	118.9	0.2	1	2	4		1967Ste:1102

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

Atom 1	Atom 2
C1	C2
C1	N3
C1	O5
C2	C4
C2	H9
N3	C7
N3	H10
C4	N6
C4	H11
N6	C7
N6	H12
C7	O8

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							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
1967Ste:1102	RF Stewart "REDETERMINATION OF CRYSTAL STRUCTURE OF URACIL" Acta Cryst. 23, 1102, 1967	10.1107/S0365110X67004360
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

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Experimental data for C4H4N2O2 (Uracil)

Experimental data for C₄H₄N₂O₂ (Uracil)