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	hartrees
Energy at 0K	-244.385263
Energy at 298.15K	-244.389840
HF Energy	-244.209922
Nuclear repulsion energy	159.955988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3209	0.28
2	A'	3353	3192	0.47
3	A'	3337	3177	1.17
4	A'	1524	1451	3.57
5	A'	1468	1398	12.85
6	A'	1332	1268	18.35
7	A'	1282	1220	0.25
8	A'	1165	1110	9.58
9	A'	1041	991	10.49
10	A'	1026	977	7.15
11	A'	992	944	21.70
12	A'	899	856	8.89
13	A'	882	840	37.38
14	A"	913	869	0.60
15	A"	858	817	33.70
16	A"	796	758	42.23
17	A"	663	631	19.30
18	A"	621	591	14.78

Atom	x (Å)	y (Å)
O1	-1.113	0.310
C2	0.000	1.147
N3	1.126	0.475
C4	0.763	-0.900
C5	-0.597	-1.000
H6	-0.166	2.206
H7	1.496	-1.683
H8	-1.299	-1.809

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3933	2.2455	2.2328	1.4076	2.1198	3.2832	2.1264
C2	1.3933		1.3113	2.1850	2.2286	1.0718	3.2014	3.2287
N3	2.2455	1.3113		1.4222	2.2681	2.1601	2.1897	3.3309
C4	2.2328	2.1850	1.4222		1.3640	3.2423	1.0723	2.2533
C5	1.4076	2.2286	2.2681	1.3640		3.2347	2.2016	1.0708
H6	2.1198	1.0718	2.1601	3.2423	3.2347		4.2295	4.1714
H7	3.2832	3.2014	2.1897	1.0723	2.2016	4.2295		2.7974
H8	2.1264	3.2287	3.3309	2.2533	1.0708	4.1714	2.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.210	O1	C2	H6	118.027
O1	C5	C4	107.330	O1	C5	H8	117.534
C2	O1	C5	105.431	C2	N3	C4	106.063
N3	C2	H6	129.763	N3	C4	C5	108.966
N3	C4	H7	122.138	C4	C5	H8	135.136
C5	C4	H7	128.896

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)