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	hartrees
Energy at 0K	-242.829677
Energy at 298.15K	-242.834013
HF Energy	-242.829677
Nuclear repulsion energy	158.703038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3139	13.81
2	A'	3513	3109	27.87
3	A'	3509	3105	34.53
4	A'	1644	1455	6.53
5	A'	1576	1395	3.80
6	A'	1409	1247	11.52
7	A'	1289	1141	3.17
8	A'	1246	1102	11.29
9	A'	1165	1031	1.91
10	A'	1135	1004	4.33
11	A'	1099	973	7.84
12	A'	928	822	14.44
13	A'	916	811	1.59
14	A"	909	805	0.29
15	A"	813	719	26.85
16	A"	793	702	6.49
17	A"	645	571	3.73
18	A"	613	543	1.21

Atom	x (Å)	y (Å)
O1	-1.148	0.316
C2	0.000	1.125
N3	1.176	0.472
C4	0.767	-0.899
C5	-0.610	-0.980
H6	-0.167	2.214
H7	1.500	-1.714
H8	-1.330	-1.808

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4045	2.3294	2.2679	1.4034	2.1364	3.3370	2.1322
C2	1.4045		1.3456	2.1650	2.1921	1.1012	3.2119	3.2212
N3	2.3294	1.3456		1.4309	2.3020	2.1997	2.2104	3.3887
C4	2.2679	2.1650	1.4309		1.3793	3.2502	1.0965	2.2860
C5	1.4034	2.1921	2.3020	1.3793		3.2246	2.2342	1.0977
H6	2.1364	1.1012	2.1997	3.2502	3.2246		4.2676	4.1871
H7	3.3370	3.2119	2.2104	1.0965	2.2342	4.2676		2.8322
H8	2.1322	3.2212	3.3887	2.2860	1.0977	4.1871	2.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.761	O1	C2	H6	116.471
O1	C5	C4	109.174	O1	C5	H8	116.433
C2	O1	C5	102.649	C2	N3	C4	102.430
N3	C2	H6	127.768	N3	C4	C5	109.987
N3	C4	H7	121.418	C4	C5	H8	134.393
C5	C4	H7	128.595

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/STO-3G

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	-0.115
2	C	0.077
3	N	-0.226
4	C	-0.050
5	C	-0.014
6	H	0.115
7	H	0.103
8	H	0.110

	x	y	z	Total
	-1.476	-0.696	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	3.542	-0.047	0.000
y	-0.047	4.497	0.000
z	0.000	0.000	0.834

<r²>	77.896
(<r²>)^1/2	8.826

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)