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	hartrees
Energy at 0K	-244.691911
Energy at 298.15K	-244.696768
HF Energy	-244.691911
Nuclear repulsion energy	165.528413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3143	1.32
2	A'	3429	3116	1.04
3	A'	3420	3107	4.36
4	A'	1760	1599	34.98
5	A'	1696	1541	29.96
6	A'	1492	1355	11.36
7	A'	1389	1261	0.29
8	A'	1283	1165	38.41
9	A'	1216	1105	16.35
10	A'	1182	1074	15.21
11	A'	1154	1049	49.58
12	A'	1015	922	15.65
13	A'	994	903	24.19
14	A"	1023	929	2.19
15	A"	997	906	7.33
16	A"	874	794	43.72
17	A"	709	645	34.25
18	A"	671	609	13.84

Atom	x (Å)	y (Å)
O1	-1.076	0.305
C2	0.000	1.085
N3	1.101	0.466
C4	0.737	-0.869
C5	-0.587	-0.956
H6	-0.165	2.139
H7	1.462	-1.653
H8	-1.294	-1.753

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3289	2.1839	2.1603	1.3524	2.0480	3.2056	2.0698
C2	1.3289		1.2632	2.0878	2.1230	1.0673	3.1031	3.1186
N3	2.1839	1.2632		1.3840	2.2077	2.0981	2.1494	3.2652
C4	2.1603	2.0878	1.3840		1.3271	3.1402	1.0676	2.2146
C5	1.3524	2.1230	2.2077	1.3271		3.1235	2.1643	1.0652
H6	2.0480	1.0673	2.0981	3.1402	3.1235		4.1260	4.0526
H7	3.2056	3.1031	2.1494	1.0676	2.1643	4.1260		2.7569
H8	2.0698	3.1186	3.2652	2.2146	1.0652	4.0526	2.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.788	O1	C2	H6	117.026
O1	C5	C4	107.453	O1	C5	H8	117.273
C2	O1	C5	104.702	C2	N3	C4	104.035
N3	C2	H6	128.186	N3	C4	C5	109.021
N3	C4	H7	121.978	C4	C5	H8	135.274
C5	C4	H7	129.001

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/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	-0.320
2	C	0.308
3	N	-0.382
4	C	-0.038
5	C	0.057
6	H	0.130
7	H	0.116
8	H	0.128

	x	y	z	Total
	-1.327	-0.808	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.791	-0.009	0.000
y	-0.009	6.103	0.000
z	0.000	0.000	2.997

<r²>	74.295
(<r²>)^1/2	8.619

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)