CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	35.65	0.67	kJ mol^-1	webbook
Hfg(0K)		0.67	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.514		1	8			1995Kuchitsu(II/23)	from C with -N
rCC	1.362		5	9			1995Kuchitsu(II/23)	!assumed
rCC	1.427		8	9			1995Kuchitsu(II/23)	!assumed, opp N
rCN	1.310		7	8			1995Kuchitsu(II/23)	!assumed
rNO	1.403		6	7			1995Kuchitsu(II/23)	!assumed
rCO	1.342		5	6			1995Kuchitsu(II/23)	!assumed
aCCN	118.8		1	8	7		1995Kuchitsu(II/23)	!assumed
aCCC	102.7		5	9	8		1995Kuchitsu(II/23)	!assumed
aCCN	112.5		7	8	9		1995Kuchitsu(II/23)	!assumed
aCNO	105.2		6	7	8		1995Kuchitsu(II/23)	!assumed
aCON	108.8		5	6	7		1995Kuchitsu(II/23)	!assumed
aCCO	110.7		6	5	9		1995Kuchitsu(II/23)	!assumed

Bond Type	Count
H-C	5
C-C	2
C=C	1
C=N	1
C-O	1
N-O	1

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	C8
C5	O6
C5	C9
C5	H11
O6	N7
N7	C8
C8	C9
C9	H10

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	C₁	True							C₁	3	5

	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
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C4H5NO (3-Methylisoxazole)

Experimental data for C₄H₅NO (3-Methylisoxazole)