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	hartrees
Energy at 0K	-245.462261
Energy at 298.15K	-245.466874
HF Energy	-244.663113
Nuclear repulsion energy	162.101179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3334	0.56
2	A'	3312	3312	0.28
3	A'	3299	3299	2.35
4	A'	1603	1603	9.85
5	A'	1563	1563	35.33
6	A'	1369	1369	3.88
7	A'	1275	1275	0.11
8	A'	1179	1179	33.86
9	A'	1118	1118	14.26
10	A'	1109	1109	4.63
11	A'	1070	1070	37.89
12	A'	922	922	20.06
13	A'	911	911	12.68
14	A"	872	872	1.82
15	A"	852	852	22.01
16	A"	760	760	35.47
17	A"	654	654	26.12
18	A"	610	610	4.88

Atom	x (Å)	y (Å)
O1	-1.109	0.313
C2	0.000	1.105
N3	1.133	0.467
C4	0.759	-0.885
C5	-0.604	-0.968
H6	-0.167	2.179
H7	1.494	-1.686
H8	-1.325	-1.780

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3623	2.2476	2.2194	1.3777	2.0897	3.2822	2.1044
C2	1.3623		1.3005	2.1296	2.1594	1.0866	3.1657	3.1744
N3	2.2476	1.3005		1.4028	2.2536	2.1493	2.1833	3.3305
C4	2.2194	2.1296	1.4028		1.3657	3.2003	1.0871	2.2683
C5	1.3777	2.1594	2.2536	1.3657		3.1773	2.2171	1.0855
H6	2.0897	1.0866	2.1493	3.2003	3.1773		4.2064	4.1245
H7	3.2822	3.1657	2.1833	1.0871	2.2171	4.2064		2.8203
H8	2.1044	3.1744	3.3305	2.2683	1.0855	4.1245	2.8203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.120	O1	C2	H6	116.698
O1	C5	C4	107.996	O1	C5	H8	116.871
C2	O1	C5	104.012	C2	N3	C4	103.896
N3	C2	H6	128.182	N3	C4	C5	108.976
N3	C4	H7	122.023	C4	C5	H8	135.133
C5	C4	H7	129.001

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)