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	hartrees
Energy at 0K	-244.539503
Energy at 298.15K	-244.544315
HF Energy	-244.539503
Nuclear repulsion energy	162.667181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3203	1.34
2	A'	3547	3192	0.31
3	A'	3519	3166	5.35
4	A'	1703	1533	17.07
5	A'	1650	1485	39.65
6	A'	1464	1317	7.05
7	A'	1373	1236	0.20
8	A'	1259	1133	26.45
9	A'	1166	1049	32.16
10	A'	1155	1039	2.99
11	A'	1101	991	55.19
12	A'	997	897	2.12
13	A'	988	889	56.47
14	A"	1032	929	0.00
15	A"	986	888	16.93
16	A"	892	802	66.14
17	A"	712	641	36.47
18	A"	659	593	27.16

Atom	x (Å)	y (Å)
O1	0.000	1.122
C2	1.098	0.314
N3	0.754	-0.928
C4	-0.657	-0.966
C5	-1.118	0.301
H6	2.064	0.749
H7	-1.200	-1.877
H8	-2.076	0.753

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3634	2.1844	2.1888	1.3876	2.0974	3.2301	2.1088
C2	1.3634		1.2888	2.1720	2.2165	1.0596	3.1750	3.2046
N3	2.1844	1.2888		1.4113	2.2396	2.1286	2.1721	3.2917
C4	2.1888	2.1720	1.4113		1.3481	3.2165	1.0606	2.2290
C5	1.3876	2.2165	2.2396	1.3481		3.2140	2.1791	1.0592
H6	2.0974	1.0596	2.1286	3.2165	3.2140		4.1895	4.1404
H7	3.2301	3.1750	2.1721	1.0606	2.1791	4.1895		2.7718
H8	2.1088	3.2046	3.2917	2.2290	1.0592	4.1404	2.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	110.860	O1	C2	H6	119.381
O1	C5	C4	106.271	O1	C5	H8	118.445
C2	O1	C5	107.359	C2	N3	C4	107.022
N3	C2	H6	129.759	N3	C4	C5	108.489
N3	C4	H7	122.337	C4	C5	H8	135.284
C5	C4	H7	129.174

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/LANL2DZ

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	-0.426
2	C	0.110
3	N	-0.242
4	C	-0.178
5	C	-0.013
6	H	0.253
7	H	0.245
8	H	0.252

	x	y	z	Total
	-1.158	-1.164	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	5.737	-0.035	0.000
y	-0.035	5.939	0.000
z	0.000	0.000	2.491

<r²>	76.892
(<r²>)^1/2	8.769

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)