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	hartrees
Energy at 0K	-244.646044
Energy at 298.15K	-244.650888
HF Energy	-244.646044
Nuclear repulsion energy	165.291286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3154	0.87
2	A'	3462	3130	0.51
3	A'	3449	3119	3.77
4	A'	1765	1595	35.91
5	A'	1700	1537	33.84
6	A'	1501	1357	11.71
7	A'	1396	1262	0.11
8	A'	1292	1168	41.18
9	A'	1223	1106	15.03
10	A'	1190	1076	11.73
11	A'	1159	1048	53.16
12	A'	1011	914	14.83
13	A'	992	897	23.21
14	A"	1019	922	1.88
15	A"	994	899	11.06
16	A"	872	788	54.57
17	A"	706	638	36.69
18	A"	666	603	13.26

Atom	x (Å)	y (Å)
O1	-1.077	0.306
C2	0.000	1.088
N3	1.103	0.465
C4	0.738	-0.870
C5	-0.589	-0.957
H6	-0.164	2.142
H7	1.462	-1.654
H8	-1.295	-1.755

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3311	2.1859	2.1633	1.3546	2.0509	3.2082	2.0728
C2	1.3311		1.2665	2.0928	2.1286	1.0668	3.1078	3.1242
N3	2.1859	1.2665		1.3845	2.2107	2.1014	2.1499	3.2681
C4	2.1633	2.0928	1.3845		1.3302	3.1446	1.0672	2.2175
C5	1.3546	2.1286	2.2107	1.3302		3.1288	2.1666	1.0652
H6	2.0509	1.0668	2.1014	3.1446	3.1288		4.1300	4.0583
H7	3.2082	3.1078	2.1499	1.0672	2.1666	4.1300		2.7592
H8	2.0728	3.1242	3.2681	2.2175	1.0652	4.0583	2.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.578	O1	C2	H6	117.157
O1	C5	C4	107.361	O1	C5	H8	117.374
C2	O1	C5	104.855	C2	N3	C4	104.178
N3	C2	H6	128.265	N3	C4	C5	109.029
N3	C4	H7	122.005	C4	C5	H8	135.265
C5	C4	H7	128.967

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/6-31+G**

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	-0.400
2	C	0.278
3	N	-0.363
4	C	-0.133
5	C	0.062
6	H	0.179
7	H	0.181
8	H	0.196

	x	y	z	Total
	-1.368	-0.851	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	6.393	0.057	0.000
y	0.057	6.465	0.000
z	0.000	0.000	3.867

<r²>	74.728
(<r²>)^1/2	8.645

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)