CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-15.50	kJ mol^-1	TRC
Hfg(0K)	-2.90	kJ mol^-1	TRC
Entropy (298.15K)	270.84	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.94	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'	3170		1975Mil/Pou:37
2	A'	3144		1975Mil/Pou:37
3	A'	3141		1975Mil/Pou:37
4	A'	1537		1975Mil/Pou:37
5	A'	1504		1975Mil/Pou:37
6	A'	1324		1975Mil/Pou:37
7	A'	1252		1975Mil/Pou:37
8	A'	1139		1975Mil/Pou:37
9	A'	1086		1975Mil/Pou:37
10	A'	1078		1975Mil/Pou:37
11	A'	1046		1975Mil/Pou:37
12	A'	899		1975Mil/Pou:37
13	A'	854		1975Mil/Pou:37
14	A"	907		1975Mil/Pou:37
15	A"	830		1975Mil/Pou:37
16	A"	750		1975Mil/Pou:37
17	A"	647		1975Mil/Pou:37
18	A"	607		1975Mil/Pou:37

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.357	0.003	1	2			1987Kuchitsu(II/15)	to side with N
rCN	1.292	0.002	2	3			1987Kuchitsu(II/15)
rCN	1.395	0.003	3	4			1987Kuchitsu(II/15)
rCC	1.353	0.002	4	5			1987Kuchitsu(II/15)
rCO	1.370	0.002	1	5			1987Kuchitsu(II/15)	opp side of N
rCH	1.075	0.001	2	6			1987Kuchitsu(II/15)	in between O and N
rCH	1.075	0.001	4	7			1987Kuchitsu(II/15)	next to N and C
rCH	1.073	0.001	5	8			1987Kuchitsu(II/15)	between O and C
aCOC	103.9	0.5	2	1	5		1987Kuchitsu(II/15)
aNCO	115	0.4	1	2	3		1987Kuchitsu(II/15)
aCNC	103.9	0.4	2	3	4		1987Kuchitsu(II/15)
aCCN	109.1	0.7	3	4	5		1987Kuchitsu(II/15)
aCCO	108.1	0.6	1	5	4		1987Kuchitsu(II/15)
aHCO	117.1	0.5	1	2	6		1987Kuchitsu(II/15)	C has =N
aHCN	127.9	0.2	3	2	6		1987Kuchitsu(II/15)
aHCN	121.9	0.3	3	4	7		1987Kuchitsu(II/15)
aHCC	129.1	0.1	5	4	7		1987Kuchitsu(II/15)	towards N
aHCC	135	0.1	4	5	8		1987Kuchitsu(II/15)	away from N
aHCO	116.9	0.3	1	5	8		1987Kuchitsu(II/15)	C has =C

Atom	x (Å)	y (Å)
O1	1.0479	0.4508
C2	-0.1595	1.0697
N3	-1.1785	0.2767
C4	-0.6120	-0.9995
C5	0.7346	-0.8831
H6	-0.1584	2.1444
H7	-1.2154	-1.8890
H8	1.5558	-1.5745

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3568	2.2332	2.2042	1.3702	2.0793	3.2553	2.0880
C2	1.3568		1.2912	2.1181	2.1478	1.0747	3.1415	3.1518
N3	2.2332	1.2912		1.3963	2.2372	2.1281	2.1660	3.3020
C4	2.2042	2.1181	1.3963		1.3516	3.1765	1.0748	2.2428
C5	1.3702	2.1478	2.2372	1.3516		3.1565	2.1942	1.0735
H6	2.0793	1.0747	2.1281	3.1765	3.1565		4.1696	4.0950
H7	3.2553	3.1415	2.1660	1.0748	2.1942	4.1696		2.7890
H8	2.0880	3.1518	3.3020	2.2428	1.0735	4.0950	2.7890

	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
O1	C2	N3	114.970	O1	C2	H6	117.081
O1	C5	C4	108.158	O1	C5	H8	116.878
C2	O1	C5	103.921	C2	N3	C4	103.954
N3	C2	H6	127.949	N3	C4	C5	108.996
N3	C4	H7	121.912	C4	C5	H8	134.964
C5	C4	H7	129.092

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	1.364	0.632	0.000	1.503	1974Hel/Hel(II/6)	μ_a=1.364 μ_b=0.6325	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
1975Mil/Pou:37	Mille, Pouchan, Sauvaitre, and Chouteau. No. 7. – Étude Expérimentale et Théorique des Vibrations Moléculaires de l’Oxazole. J. Chim. Phys. Vol. 72. #1. pgs. 37-41.	10.1051/jcp/1975720037
1978Kum/She:145	A Kumar, J Sheridan, OL Stiefvater "The Microwave Spectrum of Oxazole I. The Complete Structure by DRM Microwave Spectroscopy" Z. Naturforsch. 33a, 145-152 (1978)	10.1515/zna-1978-0207
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.
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=C	1
C=N	1
C-N	1
C-O	2

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Experimental data for C3H3NO (Oxazole)

Experimental data for C₃H₃NO (Oxazole)