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	hartrees
Energy at 0K	-244.699967
Energy at 298.15K	-244.704557
HF Energy	-244.699967
Nuclear repulsion energy	160.456337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3232	0.33
2	A'	3330	3213	0.47
3	A'	3314	3197	1.37
4	A'	1531	1477	4.75
5	A'	1476	1424	14.93
6	A'	1332	1286	14.11
7	A'	1271	1227	0.06
8	A'	1158	1117	9.72
9	A'	1050	1013	7.10
10	A'	1032	996	12.87
11	A'	1000	964	17.77
12	A'	905	874	6.95
13	A'	893	861	40.07
14	A"	927	894	0.75
15	A"	858	828	32.47
16	A"	798	770	42.27
17	A"	665	642	18.99
18	A"	623	601	14.15

Atom	x (Å)	y (Å)
O1	-1.109	0.309
C2	0.000	1.145
N3	1.123	0.473
C4	0.761	-0.897
C5	-0.597	-0.997
H6	-0.166	2.205
H7	1.495	-1.681
H8	-1.299	-1.807

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3890	2.2380	2.2258	1.4033	2.1180	3.2779	2.1245
C2	1.3890		1.3079	2.1794	2.2236	1.0734	3.1972	3.2252
N3	2.2380	1.3079		1.4177	2.2625	2.1585	2.1868	3.3267
C4	2.2258	2.1794	1.4177		1.3616	3.2382	1.0739	2.2525
C5	1.4033	2.2236	2.2625	1.3616		3.2314	2.2008	1.0721
H6	2.1180	1.0734	2.1585	3.2382	3.2314		4.2267	4.1693
H7	3.2779	3.1972	2.1868	1.0739	2.2008	4.2267		2.7974
H8	2.1245	3.2252	3.3267	2.2525	1.0721	4.1693	2.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.126	O1	C2	H6	118.095
O1	C5	C4	107.220	O1	C5	H8	117.614
C2	O1	C5	105.564	C2	N3	C4	106.116
N3	C2	H6	129.779	N3	C4	C5	108.974
N3	C4	H7	122.126	C4	C5	H8	135.166
C5	C4	H7	128.900

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/3-21G

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	-0.463
2	C	0.288
3	N	-0.490
4	C	-0.067
5	C	0.032
6	H	0.250
7	H	0.217
8	H	0.234

	x	y	z	Total
	-1.086	-0.954	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	5.233	-0.030	0.000
y	-0.030	6.198	0.000
z	0.000	0.000	1.844

<r²>	77.754
(<r²>)^1/2	8.818

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)