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	hartrees
Energy at 0K	-246.037963
Energy at 298.15K	-246.042639
HF Energy	-246.037963
Nuclear repulsion energy	164.002135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	1.08
2	A'	3280	3280	1.28
3	A'	3260	3260	4.00
4	A'	1620	1620	21.39
5	A'	1564	1564	26.28
6	A'	1386	1386	3.98
7	A'	1280	1280	0.57
8	A'	1205	1205	28.57
9	A'	1153	1153	12.58
10	A'	1122	1122	5.71
11	A'	1101	1101	43.11
12	A'	945	945	20.10
13	A'	926	926	16.08
14	A"	901	901	2.44
15	A"	880	880	15.74
16	A"	781	781	40.08
17	A"	674	674	31.63
18	A"	637	637	6.55

Atom	x (Å)	y (Å)
O1	-1.094	0.307
C2	0.000	1.094
N3	1.119	0.463
C4	0.749	-0.874
C5	-0.596	-0.960
H6	-0.169	2.158
H7	1.479	-1.665
H8	-1.313	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3473	2.2185	2.1887	1.3611	2.0688	3.2419	2.0801
C2	1.3473		1.2849	2.1055	2.1387	1.0774	3.1307	3.1427
N3	2.2185	1.2849		1.3871	2.2289	2.1293	2.1584	3.2958
C4	2.1887	2.1055	1.3871		1.3482	3.1679	1.0768	2.2446
C5	1.3611	2.1387	2.2289	1.3482		3.1470	2.1921	1.0749
H6	2.0688	1.0774	2.1293	3.1679	3.1470		4.1635	4.0827
H7	3.2419	3.1307	2.1584	1.0768	2.1921	4.1635		2.7935
H8	2.0801	3.1427	3.2958	2.2446	1.0749	4.0827	2.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.855	O1	C2	H6	116.686
O1	C5	C4	107.769	O1	C5	H8	116.784
C2	O1	C5	104.303	C2	N3	C4	103.929
N3	C2	H6	128.459	N3	C4	C5	109.143
N3	C4	H7	121.822	C4	C5	H8	135.447
C5	C4	H7	129.035

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/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	-0.248
2	C	0.207
3	N	-0.334
4	C	-0.070
5	C	-0.001
6	H	0.152
7	H	0.143
8	H	0.150

	x	y	z	Total
	-1.325	-0.813	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.940	0.034	0.000
y	0.034	6.625	0.000
z	0.000	0.000	3.065

<r²>	75.290
(<r²>)^1/2	8.677

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)