CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	78.60	kJ mol^-1	TRC
Hfg(0K)	91.30	kJ mol^-1	TRC
Entropy (298.15K)	270.63	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.84	kJ mol^-1	TRC

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'	3160		2007Pal:113-128
2	A'	3128
3	A'	3086
4	A'	1561
5	A'	1433
6	A'	1371
7	A'	1218
8	A'	1130
9	A'	1096
10	A'	1024
11	A'	920
12	A'	900
13	A'	857
14	A"	890
15	A"	866
16	A"	765
17	A"	631
18	A"	592

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.075		1	2			1975Sti:2560
rCO	1.344		2	5			1975Sti:2560
rNO	1.399		5	8			1975Sti:2560
rCN	1.309		7	8			1975Sti:2560
rCH	1.077		6	7			1975Sti:2560
rCC	1.425		4	7			1975Sti:2560
rCH	1.074		3	4			1975Sti:2560
rCC	1.356		2	4			1975Sti:2560
aHCC	133.4		1	2	4		1975Sti:2560
aCCO	110.6		4	2	5		1975Sti:2560
aCON	108.8		2	5	8		1975Sti:2560
aCNO	105.3		5	8	7		1975Sti:2560
aCCN	112.3		4	7	8		1975Sti:2560
aHCN	118.6		6	7	8		1975Sti:2560
aCCC	103		2	4	7		1975Sti:2560
aHCC	128.5		2	4	3		1975Sti:2560	going away from O

Atom	x (Å)	y (Å)
H1	-0.1778	2.1863
C2	0.0000	1.1262
H3	2.1494	0.6954
C4	1.1258	0.3703
O5	-1.0939	0.3453
H6	1.1568	-1.8937
C7	0.6179	-0.9612
N8	-0.6914	-0.9946

	H1	C2	H3	C4	O5	H6	C7	N8
H1		1.0750	2.7638	2.2355	2.0564	4.2927	3.2465	3.2221
C2	1.0750		2.1921	1.3560	1.3440	3.2338	2.1769	2.2306
H3	2.7638	2.1921		1.0740	3.2621	2.7728	2.2560	3.3054
C4	2.2355	1.3560	1.0740		2.2198	2.2642	1.4250	2.2726
O5	2.0564	1.3440	3.2621	2.2198		3.1746	2.1534	1.3990
H6	4.2927	3.2338	2.7728	2.2642	3.1746		1.0770	2.0552
C7	3.2465	2.1769	2.2560	1.4250	2.1534	1.0770		1.3097
N8	3.2221	2.2306	3.3054	2.2726	1.3990	2.0552	1.3097

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	133.400	H1	C2	C7	173.031
H1	H3	O5	38.807	H1	H3	N8	63.394
C2	H1	H3	47.833	C2	H1	H6	8.592
C2	C4	O5	34.524	H3	H1	H6	39.241
H3	O5	C4	5.516	C4	C2	C7	39.631
O5	H3	N8	24.587

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				2.900	1974Hel/Hel(II/6)	μ_a=1.98 μ_b=2.12	C_s	2	3

squib	reference	DOI
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1975Sti:2560	Stiefvater, Otto, The complete structure of isoxazole from naturally occurring isotopic forms by double resonance modulated microwave spectroscopy, J. of Chem. Phys., Vol. 63, #6, pgs. 2560-2569	10.1063/1.431647
2007Pal:113-128	MH Palmer "Comparison of theoretical and experimental studies of infrared spectral data for the 5-membered ring heterocycles" J, Mol. Struct. 834–836 (2007) 113–128	10.1016/j.molstruc.2006.12.016
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	3
C-O	1
N-O	1
C=N	1
C-C	1
C=C	1

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Experimental data for C3H3NO (Isoxazole)

Experimental data for C₃H₃NO (Isoxazole)