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	hartrees
Energy at 0K	-244.423235
Energy at 298.15K	-244.427871
HF Energy	-244.423235
Nuclear repulsion energy	161.012073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3239	0.49
2	A'	3353	3220	1.21
3	A'	3337	3205	1.63
4	A'	1547	1486	5.82
5	A'	1498	1439	16.38
6	A'	1345	1291	12.88
7	A'	1273	1222	0.04
8	A'	1164	1118	13.07
9	A'	1080	1037	7.50
10	A'	1052	1010	14.70
11	A'	1036	995	16.41
12	A'	918	881	2.34
13	A'	908	872	44.63
14	A"	943	906	0.69
15	A"	876	841	33.32
16	A"	813	781	51.32
17	A"	672	645	22.17
18	A"	632	607	14.89

Atom	x (Å)	y (Å)
O1	-1.106	0.309
C2	0.000	1.140
N3	1.121	0.471
C4	0.759	-0.895
C5	-0.597	-0.993
H6	-0.166	2.201
H7	1.493	-1.680
H8	-1.301	-1.802

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3836	2.2329	2.2198	1.3978	2.1128	3.2721	2.1196
C2	1.3836		1.3053	2.1721	2.2150	1.0736	3.1906	3.2169
N3	2.2329	1.3053		1.4137	2.2573	2.1555	2.1832	3.3220
C4	2.2198	2.1721	1.4137		1.3594	3.2311	1.0742	2.2510
C5	1.3978	2.2150	2.2573	1.3594		3.2228	2.1993	1.0726
H6	2.1128	1.0736	2.1555	3.2311	3.2228		4.2201	4.1606
H7	3.2721	3.1906	2.1832	1.0742	2.1993	4.2201		2.7964
H8	2.1196	3.2169	3.3220	2.2510	1.0726	4.1606	2.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.253	O1	C2	H6	118.054
O1	C5	C4	107.232	O1	C5	H8	117.579
C2	O1	C5	105.570	C2	N3	C4	105.979
N3	C2	H6	129.693	N3	C4	C5	108.965
N3	C4	H7	122.104	C4	C5	H8	135.189
C5	C4	H7	128.930

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	O	-0.478
2	C	0.278
3	N	-0.509
4	C	-0.097
5	C	0.006
6	H	0.282
7	H	0.251
8	H	0.268

	x	y	z	Total
	-1.142	-0.966	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	5.212	-0.023	0.000
y	-0.023	6.122	0.000
z	0.000	0.000	1.858

<r²>	77.357
(<r²>)^1/2	8.795

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)