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	hartrees
Energy at 0K	-44.523895
Energy at 298.15K	-44.528442
HF Energy	-44.523895
Nuclear repulsion energy	82.535179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3221	1.44
2	A'	3290	3206	0.28
3	A'	3268	3185	3.49
4	A'	1513	1475	4.65
5	A'	1463	1426	25.65
6	A'	1318	1285	9.04
7	A'	1251	1219	0.24
8	A'	1145	1116	16.94
9	A'	1067	1040	2.81
10	A'	1022	996	13.88
11	A'	1012	986	42.40
12	A'	891	869	21.43
13	A'	880	858	25.73
14	A"	878	856	5.56
15	A"	814	793	56.52
16	A"	773	753	29.60
17	A"	647	630	22.27
18	A"	600	584	9.15

Atom	x (Å)	y (Å)
O1	-1.131	0.307
C2	0.000	1.142
N3	1.141	0.481
C4	0.771	-0.897
C5	-0.599	-1.003
H6	-0.174	2.206
H7	1.521	-1.673
H8	-1.313	-1.810

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4063	2.2788	2.2518	1.4138	2.1268	3.3098	2.1247
C2	1.4063		1.3182	2.1802	2.2272	1.0783	3.1996	3.2308
N3	2.2788	1.3182		1.4269	2.2870	2.1690	2.1875	3.3570
C4	2.2518	2.1802	1.4269		1.3749	3.2442	1.0787	2.2754
C5	1.4138	2.2272	2.2870	1.3749		3.2372	2.2235	1.0772
H6	2.1268	1.0783	2.1690	3.2442	3.2372		4.2334	4.1744
H7	3.3098	3.1996	2.1875	1.0787	2.2235	4.2334		2.8370
H8	2.1247	3.2308	3.3570	2.2754	1.0772	4.1744	2.8370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	113.482	O1	C2	H6	117.123
O1	C5	C4	107.691	O1	C5	H8	116.415
C2	O1	C5	104.324	C2	N3	C4	105.091
N3	C2	H6	129.395	N3	C4	C5	109.412
N3	C4	H7	120.998	C4	C5	H8	135.895
C5	C4	H7	129.590

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	O	-0.166
2	C	-0.184
3	N	0.054
4	C	-0.245
5	C	-0.046
6	H	0.197
7	H	0.187
8	H	0.203

	x	y	z	Total
	-1.120	-1.114	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	6.261	0.025	0.000
y	0.025	7.023	0.000
z	0.000	0.000	3.258

<r²>	65.035
(<r²>)^1/2	8.064

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)