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	hartrees
Energy at 0K	-244.725280
Energy at 298.15K	-244.730141
HF Energy	-244.725280
Nuclear repulsion energy	165.700510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3145	0.82
2	A'	3421	3114	0.63
3	A'	3418	3111	3.69
4	A'	1750	1593	32.42
5	A'	1691	1540	30.88
6	A'	1492	1358	13.12
7	A'	1396	1271	0.12
8	A'	1283	1168	39.76
9	A'	1216	1107	16.81
10	A'	1178	1072	16.04
11	A'	1152	1049	41.82
12	A'	1010	920	13.88
13	A'	989	900	23.31
14	A"	1028	936	2.70
15	A"	1004	914	8.03
16	A"	875	797	49.48
17	A"	708	644	32.02
18	A"	669	609	12.51

Atom	x (Å)	y (Å)
O1	-1.075	0.306
C2	0.000	1.084
N3	1.100	0.465
C4	0.736	-0.869
C5	-0.586	-0.955
H6	-0.162	2.138
H7	1.457	-1.653
H8	-1.289	-1.752

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3275	2.1813	2.1590	1.3522	2.0465	3.2018	2.0692
C2	1.3275		1.2622	2.0872	2.1214	1.0658	3.1009	3.1156
N3	2.1813	1.2622		1.3832	2.2044	2.0953	2.1482	3.2598
C4	2.1590	2.0872	1.3832		1.3246	3.1379	1.0653	2.2092
C5	1.3522	2.1214	2.2044	1.3246		3.1210	2.1593	1.0633
H6	2.0465	1.0658	2.0953	3.1379	3.1210		4.1220	4.0496
H7	3.2018	3.1009	2.1482	1.0653	2.1593	4.1220		2.7482
H8	2.0692	3.1156	3.2598	2.2092	1.0633	4.0496	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.748	O1	C2	H6	117.124
O1	C5	C4	107.514	O1	C5	H8	117.387
C2	O1	C5	104.674	C2	N3	C4	104.091
N3	C2	H6	128.129	N3	C4	C5	108.973
N3	C4	H7	122.106	C4	C5	H8	135.099
C5	C4	H7	128.921

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/aug-cc-pVTZ

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	-0.281
2	C	-0.333
3	N	-0.499
4	C	-0.288
5	C	-0.446
6	H	0.663
7	H	0.568
8	H	0.617

	x	y	z	Total
	-1.358	-0.741	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	6.585	0.084	0.000
y	0.084	7.038	0.000
z	0.000	0.000	4.320

<r²>	74.319
(<r²>)^1/2	8.621

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)