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	hartrees
Energy at 0K	-245.719562
Energy at 298.15K	-245.724181
HF Energy	-245.719562
Nuclear repulsion energy	161.422151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3248	0.46
2	A'	3384	3237	1.96
3	A'	3356	3210	2.24
4	A'	1577	1509	6.58
5	A'	1524	1458	24.64
6	A'	1359	1300	9.37
7	A'	1275	1219	0.18
8	A'	1174	1123	15.78
9	A'	1107	1059	2.01
10	A'	1060	1014	18.88
11	A'	1053	1007	29.83
12	A'	920	880	1.88
13	A'	914	875	45.24
14	A"	922	882	2.32
15	A"	848	811	36.65
16	A"	799	764	35.53
17	A"	669	640	28.48
18	A"	627	600	11.27

Atom	x (Å)	y (Å)
O1	-1.102	0.308
C2	0.000	1.136
N3	1.121	0.468
C4	0.757	-0.892
C5	-0.599	-0.990
H6	-0.163	2.197
H7	1.493	-1.674
H8	-1.309	-1.795

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3784	2.2293	2.2125	1.3923	2.1095	3.2659	2.1136
C2	1.3784		1.3052	2.1643	2.2092	1.0735	3.1825	3.2103
N3	2.2293	1.3052		1.4080	2.2559	2.1537	2.1747	3.3211
C4	2.2125	2.1643	1.4080		1.3599	3.2228	1.0747	2.2546
C5	1.3923	2.2092	2.2559	1.3599		3.2171	2.2016	1.0729
H6	2.1095	1.0735	2.1537	3.2228	3.2171		4.2109	4.1536
H7	3.2659	3.1825	2.1747	1.0747	2.2016	4.2109		2.8045
H8	2.1136	3.2103	3.3211	2.2546	1.0729	4.1536	2.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.316	O1	C2	H6	118.184
O1	C5	C4	107.002	O1	C5	H8	117.455
C2	O1	C5	105.752	C2	N3	C4	105.762
N3	C2	H6	129.500	N3	C4	C5	109.167
N3	C4	H7	121.744	C4	C5	H8	135.544
C5	C4	H7	129.089

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/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	-0.480
2	C	0.230
3	N	-0.394
4	C	-0.083
5	C	0.070
6	H	0.229
7	H	0.204
8	H	0.222

	x	y	z	Total
	-1.129	-1.094	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	5.672	0.011	0.000
y	0.011	6.422	0.000
z	0.000	0.000	2.267

<r²>	77.175
(<r²>)^1/2	8.785

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)