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	hartrees
Energy at 0K	-243.394637
Energy at 298.15K	-243.399193
HF Energy	-243.394637
Nuclear repulsion energy	161.067423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3221	1.24
2	A'	3255	3202	4.10
3	A'	3235	3182	2.17
4	A'	1500	1476	6.26
5	A'	1461	1437	15.90
6	A'	1306	1284	11.47
7	A'	1225	1205	0.09
8	A'	1128	1109	14.69
9	A'	1085	1068	2.36
10	A'	1040	1023	15.20
11	A'	1004	988	13.09
12	A'	897	882	6.83
13	A'	885	870	40.71
14	A"	894	880	1.23
15	A"	823	810	37.46
16	A"	770	757	46.44
17	A"	662	651	22.10
18	A"	627	616	11.94

Atom	x (Å)	y (Å)
O1	-1.108	0.309
C2	0.000	1.136
N3	1.122	0.468
C4	0.761	-0.892
C5	-0.597	-0.988
H6	-0.168	2.207
H7	1.501	-1.684
H8	-1.309	-1.804

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3829	2.2357	2.2214	1.3938	2.1183	3.2834	2.1219
C2	1.3829		1.3059	2.1657	2.2062	1.0841	3.1950	3.2179
N3	2.2357	1.3059		1.4064	2.2524	2.1655	2.1852	3.3268
C4	2.2214	2.1657	1.4064		1.3613	3.2349	1.0845	2.2619
C5	1.3938	2.2062	2.2524	1.3613		3.2236	2.2106	1.0827
H6	2.1183	1.0841	2.1655	3.2349	3.2236		4.2343	4.1697
H7	3.2834	3.1950	2.1852	1.0845	2.2106	4.2343		2.8125
H8	2.1219	3.2179	3.3268	2.2619	1.0827	4.1697	2.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.475	O1	C2	H6	117.822
O1	C5	C4	107.461	O1	C5	H8	117.369
C2	O1	C5	105.226	C2	N3	C4	105.911
N3	C2	H6	129.703	N3	C4	C5	108.927
N3	C4	H7	122.094	C4	C5	H8	135.170
C5	C4	H7	128.979

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/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	-0.401
2	C	0.202
3	N	-0.443
4	C	-0.100
5	C	-0.018
6	H	0.270
7	H	0.236
8	H	0.254

	x	y	z	Total
	-1.164	-0.908	0.000	1.476
CHELPG
AIM
ESP

	x	y	z
x	5.226	-0.016	0.000
y	-0.016	6.337	0.000
z	0.000	0.000	1.896

<r²>	77.277
(<r²>)^1/2	8.791

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)