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	hartrees
Energy at 0K	-244.539884
Energy at 298.15K	-244.544697
HF Energy	-244.539884
Nuclear repulsion energy	162.673238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3204	1.30
2	A'	3546	3193	0.33
3	A'	3518	3167	5.34
4	A'	1703	1533	17.36
5	A'	1649	1485	39.64
6	A'	1464	1318	7.19
7	A'	1373	1237	0.20
8	A'	1259	1134	26.44
9	A'	1165	1049	32.97
10	A'	1154	1039	2.84
11	A'	1101	991	55.11
12	A'	997	897	2.28
13	A'	987	889	56.31
14	A"	1032	929	0.00
15	A"	987	888	16.75
16	A"	892	803	65.95
17	A"	712	641	36.55
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	2.1842	2.1886	1.3876	2.0975	3.2299	2.1088
C2	1.3634		1.2888	2.1720	2.2165	1.0597	3.1750	3.2045
N3	2.1842	1.2888		1.4113	2.2393	2.1285	2.1720	3.2915
C4	2.1886	2.1720	1.4113		1.3477	3.2165	1.0606	2.2287
C5	1.3876	2.2165	2.2393	1.3477		3.2140	2.1788	1.0592
H6	2.0975	1.0597	2.1285	3.2165	3.2140		4.1895	4.1404
H7	3.2299	3.1750	2.1720	1.0606	2.1788	4.1895		2.7714
H8	2.1088	3.2045	3.2915	2.2287	1.0592	4.1404	2.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	110.854	O1	C2	H6	119.384
O1	C5	C4	106.274	O1	C5	H8	118.443
C2	O1	C5	107.357	C2	N3	C4	107.023
N3	C2	H6	129.762	N3	C4	C5	108.492
N3	C4	H7	122.332	C4	C5	H8	135.282
C5	C4	H7	129.176

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/SDD

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	-0.429
2	C	0.116
3	N	-0.247
4	C	-0.178
5	C	-0.012
6	H	0.253
7	H	0.245
8	H	0.252

	x	y	z	Total
	-1.158	-1.163	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	5.737	-0.035	0.000
y	-0.035	5.938	0.000
z	0.000	0.000	2.527

<r²>	76.884
(<r²>)^1/2	8.768

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)