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	hartrees
Energy at 0K	-244.758012
Energy at 298.15K	-244.762566
HF Energy	-244.758012
Nuclear repulsion energy	163.709021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3180	0.66
2	A'	3217	3157	1.40
3	A'	3200	3140	2.27
4	A'	1568	1538	15.87
5	A'	1526	1497	20.41
6	A'	1359	1334	2.64
7	A'	1228	1205	0.49
8	A'	1186	1164	25.00
9	A'	1168	1146	3.21
10	A'	1089	1068	0.33
11	A'	1083	1062	37.40
12	A'	911	894	19.26
13	A'	894	878	16.97
14	A"	839	823	3.63
15	A"	788	773	22.56
16	A"	732	718	24.68
17	A"	663	650	23.93
18	A"	627	615	2.51

Atom	x (Å)	y (Å)
O1	-1.100	0.308
C2	0.000	1.093
N3	1.126	0.457
C4	0.754	-0.870
C5	-0.599	-0.956
H6	-0.171	2.170
H7	1.492	-1.672
H8	-1.326	-1.765

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3510	2.2303	2.1965	1.3598	2.0799	3.2618	2.0857
C2	1.3510		1.2928	2.1032	2.1349	1.0900	3.1419	3.1507
N3	2.2303	1.2928		1.3788	2.2299	2.1480	2.1604	3.3089
C4	2.1965	2.1032	1.3788		1.3556	3.1776	1.0898	2.2639
C5	1.3598	2.1349	2.2299	1.3556		3.1547	2.2105	1.0875
H6	2.0799	1.0900	2.1480	3.1776	3.1547		4.1861	4.1005
H7	3.2618	3.1419	2.1604	1.0898	2.2105	4.1861		2.8197
H8	2.0857	3.1507	3.3089	2.2639	1.0875	4.1005	2.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.027	O1	C2	H6	116.471
O1	C5	C4	107.979	O1	C5	H8	116.470
C2	O1	C5	103.914	C2	N3	C4	103.813
N3	C2	H6	128.502	N3	C4	C5	109.267
N3	C4	H7	121.692	C4	C5	H8	135.551
C5	C4	H7	129.041

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/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	-0.321
2	C	0.216
3	N	-0.374
4	C	-0.031
5	C	0.052
6	H	0.162
7	H	0.141
8	H	0.155

	x	y	z	Total
	-1.354	-0.798	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.036	0.000
y	0.036	6.778	0.000
z	0.000	0.000	2.555

<r²>	75.241
(<r²>)^1/2	8.674

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)