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	hartrees
Energy at 0K	-246.031499
Energy at 298.15K	-246.036117
HF Energy	-246.031499
Nuclear repulsion energy	163.732922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3184	1.18
2	A'	3284	3162	0.52
3	A'	3267	3145	3.73
4	A'	1594	1534	16.52
5	A'	1547	1489	26.15
6	A'	1371	1320	3.39
7	A'	1277	1229	0.32
8	A'	1176	1132	22.48
9	A'	1143	1100	12.74
10	A'	1110	1068	6.92
11	A'	1087	1046	39.72
12	A'	934	900	19.38
13	A'	920	886	17.39
14	A"	871	839	2.02
15	A"	835	804	26.37
16	A"	758	730	35.21
17	A"	670	645	27.12
18	A"	632	609	5.53

Atom	x (Å)	y (Å)
O1	-1.100	0.308
C2	0.000	1.093
N3	1.124	0.462
C4	0.752	-0.872
C5	-0.596	-0.959
H6	-0.170	2.158
H7	1.486	-1.664
H8	-1.316	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3512	2.2291	2.1964	1.3638	2.0705	3.2522	2.0798
C2	1.3512		1.2884	2.1037	2.1366	1.0790	3.1313	3.1419
N3	2.2291	1.2884		1.3849	2.2310	2.1331	2.1563	3.3001
C4	2.1964	2.1037	1.3849		1.3511	3.1674	1.0794	2.2508
C5	1.3638	2.1366	2.2310	1.3511		3.1462	2.1983	1.0771
H6	2.0705	1.0790	2.1331	3.1674	3.1462		4.1651	4.0826
H7	3.2522	3.1313	2.1563	1.0794	2.1983	4.1651		2.8038
H8	2.0798	3.1419	3.3001	2.2508	1.0771	4.0826	2.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.209	O1	C2	H6	116.408
O1	C5	C4	107.993	O1	C5	H8	116.383
C2	O1	C5	103.802	C2	N3	C4	103.746
N3	C2	H6	128.383	N3	C4	C5	109.250
N3	C4	H7	121.597	C4	C5	H8	135.624
C5	C4	H7	129.152

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/6-311G*

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	-0.218
2	C	0.086
3	N	-0.303
4	C	-0.164
5	C	-0.099
6	H	0.242
7	H	0.222
8	H	0.235

	x	y	z	Total
	-1.323	-0.811	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	5.932	0.045	0.000
y	0.045	6.686	0.000
z	0.000	0.000	3.034

<r²>	75.359
(<r²>)^1/2	8.681

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)