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	hartrees
Energy at 0K	-245.705155
Energy at 298.15K	-245.709618
HF Energy	-245.705155
Nuclear repulsion energy	159.612639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3253	0.37
2	A'	3289	3244	1.01
3	A'	3257	3212	1.98
4	A'	1506	1485	4.25
5	A'	1451	1431	19.92
6	A'	1299	1281	10.41
7	A'	1228	1211	0.23
8	A'	1129	1113	12.02
9	A'	1060	1045	1.22
10	A'	1004	990	18.66
11	A'	976	962	19.42
12	A'	875	863	14.31
13	A'	862	850	32.48
14	A"	858	846	4.75
15	A"	786	775	49.83
16	A"	744	734	21.02
17	A"	642	633	22.48
18	A"	601	592	7.74

Atom	x (Å)	y (Å)
O1	-1.119	0.311
C2	0.000	1.142
N3	1.136	0.472
C4	0.767	-0.896
C5	-0.604	-0.996
H6	-0.166	2.212
H7	1.509	-1.686
H8	-1.320	-1.808

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3938	2.2608	2.2387	1.4047	2.1265	3.3006	2.1284
C2	1.3938		1.3188	2.1776	2.2221	1.0827	3.2055	3.2318
N3	2.2608	1.3188		1.4175	2.2773	2.1731	2.1902	3.3513
C4	2.2387	2.1776	1.4175		1.3746	3.2451	1.0841	2.2768
C5	1.4047	2.2221	2.2773	1.3746		3.2380	2.2233	1.0820
H6	2.1265	1.0827	2.1731	3.2451	3.2380		4.2427	4.1822
H7	3.3006	3.2055	2.1902	1.0841	2.2233	4.2427		2.8315
H8	2.1284	3.2318	3.3513	2.2768	1.0820	4.1822	2.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.874	O1	C2	H6	117.782
O1	C5	C4	107.311	O1	C5	H8	117.135
C2	O1	C5	105.124	C2	N3	C4	105.405
N3	C2	H6	129.345	N3	C4	C5	109.286
N3	C4	H7	121.648	C4	C5	H8	135.554
C5	C4	H7	129.066

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/6-31G

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	-0.417
2	C	0.193
3	N	-0.348
4	C	-0.068
5	C	0.067
6	H	0.203
7	H	0.176
8	H	0.193

	x	y	z	Total
	-1.094	-1.041	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	5.854	0.030	0.000
y	0.030	6.747	0.000
z	0.000	0.000	2.303

<r²>	78.496
(<r²>)^1/2	8.860

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)