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	hartrees
Energy at 0K	-245.794508
Energy at 298.15K	-245.799007
HF Energy	-245.794508
Nuclear repulsion energy	162.064606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3201	0.43
2	A'	3224	3179	0.22
3	A'	3205	3161	2.70
4	A'	1537	1516	8.66
5	A'	1497	1476	23.90
6	A'	1329	1311	3.47
7	A'	1235	1218	0.32
8	A'	1138	1122	18.89
9	A'	1117	1102	5.67
10	A'	1071	1057	3.94
11	A'	1056	1042	35.11
12	A'	894	882	20.03
13	A'	883	871	14.10
14	A"	826	815	5.26
15	A"	780	769	27.09
16	A"	719	709	19.05
17	A"	649	640	19.77
18	A"	610	602	2.54

Atom	x (Å)	y (Å)
O1	-1.114	0.311
C2	0.000	1.102
N3	1.138	0.464
C4	0.761	-0.878
C5	-0.603	-0.967
H6	-0.171	2.176
H7	1.500	-1.677
H8	-1.327	-1.776

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3666	2.2574	2.2202	1.3759	2.0905	3.2839	2.0975
C2	1.3666		1.3043	2.1210	2.1548	1.0881	3.1580	3.1693
N3	2.2574	1.3043		1.3941	2.2538	2.1554	2.1720	3.3311
C4	2.2202	2.1210	1.3941		1.3671	3.1935	1.0883	2.2733
C5	1.3759	2.1548	2.2538	1.3671		3.1727	2.2195	1.0859
H6	2.0905	1.0881	2.1554	3.1935	3.1727		4.2004	4.1180
H7	3.2839	3.1580	2.1720	1.0883	2.2195	4.2004		2.8286
H8	2.0975	3.1693	3.3311	2.2733	1.0859	4.1180	2.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.359	O1	C2	H6	116.314
O1	C5	C4	108.079	O1	C5	H8	116.370
C2	O1	C5	103.572	C2	N3	C4	103.580
N3	C2	H6	128.327	N3	C4	C5	109.410
N3	C4	H7	121.586	C4	C5	H8	135.551
C5	C4	H7	129.004

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	-0.354
2	C	0.268
3	N	-0.396
4	C	-0.002
5	C	0.088
6	H	0.142
7	H	0.120
8	H	0.134

	x	y	z	Total
	-1.299	-0.788	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	5.897	0.042	0.000
y	0.042	6.843	0.000
z	0.000	0.000	2.564

<r²>	76.390
(<r²>)^1/2	8.740

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)