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	hartrees
Energy at 0K	-244.593572
Energy at 298.15K	-244.598236
HF Energy	-244.593572
Nuclear repulsion energy	160.954098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3218	0.68
2	A'	3347	3209	4.18
3	A'	3293	3157	2.19
4	A'	1564	1499	7.76
5	A'	1519	1457	18.13
6	A'	1355	1299	11.93
7	A'	1284	1231	0.04
8	A'	1170	1122	13.38
9	A'	1078	1034	14.61
10	A'	1064	1020	15.67
11	A'	1049	1005	14.61
12	A'	924	886	4.58
13	A'	914	877	43.03
14	A"	955	915	1.02
15	A"	920	882	19.72
16	A"	822	788	53.41
17	A"	675	647	27.26
18	A"	634	607	15.61

Atom	x (Å)	y (Å)
O1	0.000	1.144
C2	1.103	0.309
N3	0.757	-0.949
C4	-0.662	-0.972
C5	-1.121	0.306
H6	2.079	0.754
H7	-1.218	-1.889
H8	-2.088	0.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3834	2.2259	2.2175	1.3993	2.1149	3.2689	2.1218
C2	1.3834		1.3048	2.1810	2.2238	1.0721	3.1972	3.2238
N3	2.2259	1.3048		1.4192	2.2590	2.1554	2.1879	3.3227
C4	2.2175	2.1810	1.4192		1.3587	3.2387	1.0726	2.2494
C5	1.3993	2.2238	2.2590	1.3587		3.2305	2.1979	1.0713
H6	2.1149	1.0721	2.1554	3.2387	3.2305		4.2256	4.1667
H7	3.2689	3.1972	2.1879	1.0726	2.1979	4.2256		2.7950
H8	2.1218	3.2238	3.3227	2.2494	1.0713	4.1667	2.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	111.758	O1	C2	H6	118.369
O1	C5	C4	107.028	O1	C5	H8	117.764
C2	O1	C5	106.101	C2	N3	C4	106.308
N3	C2	H6	129.873	N3	C4	C5	108.806
N3	C4	H7	122.198	C4	C5	H8	135.209
C5	C4	H7	128.996

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/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	-0.501
2	C	0.298
3	N	-0.502
4	C	-0.092
5	C	0.025
6	H	0.271
7	H	0.242
8	H	0.258

	x	y	z	Total
	-1.124	-0.998	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	5.188	-0.040	0.000
y	-0.040	6.026	0.000
z	0.000	0.000	1.815

<r²>	77.523
(<r²>)^1/2	8.805

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)