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	hartrees
Energy at 0K	-245.880854
Energy at 298.15K	-245.885458
HF Energy	-245.620113
Nuclear repulsion energy	162.443067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3202	0.48
2	A'	3309	3183	1.05
3	A'	3293	3167	2.48
4	A'	1564	1504	6.74
5	A'	1522	1464	32.33
6	A'	1352	1300	3.66
7	A'	1267	1219	0.26
8	A'	1158	1114	21.63
9	A'	1123	1080	8.22
10	A'	1091	1049	10.40
11	A'	1063	1023	37.33
12	A'	917	882	23.33
13	A'	909	874	10.94
14	A"	867	834	2.11
15	A"	836	804	27.61
16	A"	753	725	35.40
17	A"	661	635	25.26
18	A"	621	597	4.94

Atom	x (Å)	y (Å)
O1	-1.106	0.312
C2	0.000	1.106
N3	1.130	0.463
C4	0.758	-0.882
C5	-0.602	-0.968
H6	-0.168	2.176
H7	1.492	-1.679
H8	-1.322	-1.775

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3619	2.2416	2.2138	1.3752	2.0874	3.2736	2.0983
C2	1.3619		1.3001	2.1273	2.1591	1.0832	3.1597	3.1701
N3	2.2416	1.3001		1.3952	2.2466	2.1490	2.1728	3.3201
C4	2.2138	2.1273	1.3952		1.3629	3.1948	1.0839	2.2639
C5	1.3752	2.1591	2.2466	1.3629		3.1736	2.2117	1.0820
H6	2.0874	1.0832	2.1490	3.1948	3.1736		4.1974	4.1167
H7	3.2736	3.1597	2.1728	1.0839	2.2117	4.1974		2.8155
H8	2.0983	3.1701	3.3201	2.2639	1.0820	4.1167	2.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.698	O1	C2	H6	116.772
O1	C5	C4	107.902	O1	C5	H8	116.783
C2	O1	C5	104.153	C2	N3	C4	104.174
N3	C2	H6	128.530	N3	C4	C5	109.073
N3	C4	H7	121.930	C4	C5	H8	135.315
C5	C4	H7	128.997

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)