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	hartrees
Energy at 0K	-243.251053
Energy at 298.15K	-243.255891
HF Energy	-243.251053
Nuclear repulsion energy	162.841588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3187	0.50
2	A'	3510	3168	0.06
3	A'	3495	3155	2.32
4	A'	1698	1533	14.13
5	A'	1649	1488	26.52
6	A'	1458	1316	12.26
7	A'	1381	1246	0.00
8	A'	1256	1134	11.88
9	A'	1146	1034	30.06
10	A'	1106	998	13.41
11	A'	1094	988	22.59
12	A'	998	901	10.23
13	A'	974	880	50.71
14	A"	1087	981	0.06
15	A"	1023	924	12.60
16	A"	923	833	54.80
17	A"	719	649	29.92
18	A"	669	604	30.01

Atom	x (Å)	y (Å)
O1	0.000	1.120
C2	1.100	0.311
N3	0.753	-0.922
C4	-0.659	-0.959
C5	-1.118	0.294
H6	2.063	0.750
H7	-1.204	-1.868
H8	-2.075	0.743

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3655	2.1766	2.1812	1.3897	2.0963	3.2209	2.1091
C2	1.3655		1.2813	2.1702	2.2179	1.0584	3.1713	3.2048
N3	2.1766	1.2813		1.4130	2.2313	2.1243	2.1737	3.2825
C4	2.1812	2.1702	1.4130		1.3343	3.2147	1.0592	2.2145
C5	1.3897	2.2179	2.2313	1.3343		3.2135	2.1631	1.0579
H6	2.0963	1.0584	2.1243	3.2147	3.2135		4.1867	4.1386
H7	3.2209	3.1713	2.1737	1.0592	2.1631	4.1867		2.7524
H8	2.1091	3.2048	3.2825	2.2145	1.0579	4.1386	2.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	110.602	O1	C2	H6	119.189
O1	C5	C4	106.381	O1	C5	H8	118.386
C2	O1	C5	107.215	C2	N3	C4	107.215
N3	C2	H6	130.209	N3	C4	C5	108.587
N3	C4	H7	122.462	C4	C5	H8	135.234
C5	C4	H7	128.952

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/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	-0.645
2	C	0.426
3	N	-0.613
4	C	-0.089
5	C	0.067
6	H	0.295
7	H	0.271
8	H	0.289

	x	y	z	Total
	-1.066	-1.089	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	5.121	-0.080	0.000
y	-0.080	5.643	0.000
z	0.000	0.000	1.739

<r²>	76.317
(<r²>)^1/2	8.736

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)