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	hartrees
Energy at 0K	-245.795169
Energy at 298.15K	-245.799808
HF Energy	-245.795169
Nuclear repulsion energy	163.765007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3190	0.44
2	A'	3324	3168	0.34
3	A'	3307	3152	2.79
4	A'	1621	1545	17.00
5	A'	1572	1499	24.48
6	A'	1395	1330	3.95
7	A'	1287	1227	0.21
8	A'	1210	1153	26.77
9	A'	1167	1112	9.52
10	A'	1131	1078	1.89
11	A'	1106	1054	38.82
12	A'	937	893	17.86
13	A'	921	878	17.02
14	A"	878	836	2.39
15	A"	841	802	21.95
16	A"	767	731	27.64
17	A"	673	642	25.62
18	A"	636	606	3.80

Atom	x (Å)	y (Å)
O1	-1.100	0.308
C2	0.000	1.091
N3	1.126	0.461
C4	0.752	-0.871
C5	-0.598	-0.958
H6	-0.170	2.157
H7	1.485	-1.664
H8	-1.318	-1.760

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3498	2.2307	2.1951	1.3620	2.0698	3.2518	2.0800
C2	1.3498		1.2896	2.1007	2.1339	1.0803	3.1299	3.1409
N3	2.2307	1.2896		1.3838	2.2324	2.1344	2.1558	3.3024
C4	2.1951	2.1007	1.3838		1.3522	3.1656	1.0805	2.2525
C5	1.3620	2.1339	2.2324	1.3522		3.1445	2.1996	1.0782
H6	2.0698	1.0803	2.1344	3.1656	3.1445		4.1649	4.0825
H7	3.2518	3.1299	2.1558	1.0805	2.1996	4.1649		2.8048
H8	2.0800	3.1409	3.3024	2.2525	1.0782	4.0825	2.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.358	O1	C2	H6	116.370
O1	C5	C4	107.951	O1	C5	H8	116.467
C2	O1	C5	103.796	C2	N3	C4	103.536
N3	C2	H6	128.271	N3	C4	C5	109.358
N3	C4	H7	121.560	C4	C5	H8	135.582
C5	C4	H7	129.082

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/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	-0.387
2	C	0.237
3	N	-0.417
4	C	-0.071
5	C	0.034
6	H	0.208
7	H	0.191
8	H	0.205

	x	y	z	Total
	-1.343	-0.818	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	5.706	0.027	0.000
y	0.027	6.460	0.000
z	0.000	0.000	2.506

<r²>	75.159
(<r²>)^1/2	8.669

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)