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	hartrees
Energy at 0K	-245.638398
Energy at 298.15K	-245.643078
HF Energy	-244.723418
Nuclear repulsion energy	163.813848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3189	0.50
2	A'	3307	3164	0.38
3	A'	3300	3158	2.43
4	A'	1625	1556	16.52
5	A'	1578	1510	31.90
6	A'	1392	1332	3.16
7	A'	1298	1242	0.09
8	A'	1217	1164	43.16
9	A'	1140	1091	10.85
10	A'	1130	1081	7.23
11	A'	1099	1052	37.67
12	A'	941	901	16.58
13	A'	925	886	15.34
14	A"	902	863	0.50
15	A"	880	842	19.16
16	A"	794	760	36.50
17	A"	668	639	27.14
18	A"	628	601	5.51

Atom	x (Å)	y (Å)
O1	-1.098	0.309
C2	0.000	1.093
N3	1.122	0.464
C4	0.750	-0.876
C5	-0.596	-0.959
H6	-0.166	2.155
H7	1.476	-1.668
H8	-1.308	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3489	2.2249	2.1951	1.3641	2.0675	3.2454	2.0807
C2	1.3489		1.2863	2.1073	2.1369	1.0747	3.1308	3.1396
N3	2.2249	1.2863		1.3908	2.2304	2.1257	2.1610	3.2947
C4	2.1951	2.1073	1.3908		1.3480	3.1665	1.0743	2.2402
C5	1.3641	2.1369	2.2304	1.3480		3.1436	2.1895	1.0727
H6	2.0675	1.0747	2.1257	3.1665	3.1436		4.1606	4.0790
H7	3.2454	3.1308	2.1610	1.0743	2.1895	4.1606		2.7859
H8	2.0807	3.1396	3.2947	2.2402	1.0727	4.0790	2.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.178	O1	C2	H6	116.647
O1	C5	C4	108.071	O1	C5	H8	116.765
C2	O1	C5	103.937	C2	N3	C4	103.772
N3	C2	H6	128.175	N3	C4	C5	109.042
N3	C4	H7	121.958	C4	C5	H8	135.164
C5	C4	H7	129.001

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)