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	hartrees
Energy at 0K	-244.548704
Energy at 298.15K	-244.553177
HF Energy	-244.548704
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3239	0.27
2	A'	3278	3222	0.02
3	A'	3256	3201	1.54
4	A'	1484	1459	4.12
5	A'	1428	1404	11.72
6	A'	1291	1269	14.49
7	A'	1235	1214	0.05
8	A'	1126	1107	8.98
9	A'	1029	1011	6.91
10	A'	1002	985	7.29
11	A'	942	926	16.66
12	A'	875	860	17.13
13	A'	848	834	29.97
14	A"	874	859	1.94
15	A"	809	795	46.39
16	A"	756	743	35.68
17	A"	645	634	17.81
18	A"	603	593	12.13

Atom	x (Å)	y (Å)
O1	-1.144	0.298
C2	0.000	1.143
N3	1.138	0.492
C4	0.774	-0.892
C5	-0.584	-1.007
H6	-0.192	2.203
H7	1.525	-1.666
H8	-1.284	-1.826

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4219	2.2898	2.2577	1.4209	2.1294	3.3142	2.1293
C2	1.4219		1.3106	2.1769	2.2281	1.0775	3.1961	3.2346
N3	2.2898	1.3106		1.4304	2.2829	2.1670	2.1925	3.3520
C4	2.2577	2.1769	1.4304		1.3633	3.2421	1.0785	2.2603
C5	1.4209	2.2281	2.2829	1.3633		3.2343	2.2095	1.0771
H6	2.1294	1.0775	2.1670	3.2421	3.2343		4.2330	4.1746
H7	3.3142	3.1961	2.1925	1.0785	2.2095	4.2330		2.8133
H8	2.1293	3.2346	3.3520	2.2603	1.0771	4.1746	2.8133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.276	O1	C2	H6	117.919
O1	C5	C4	107.309	O1	C5	H8	117.395
C2	O1	C5	105.348	C2	N3	C4	106.037
N3	C2	H6	129.805	N3	C4	C5	109.030
N3	C4	H7	122.056	C4	C5	H8	135.295
C5	C4	H7	128.914

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/3-21G

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	-0.439
2	C	0.263
3	N	-0.484
4	C	-0.075
5	C	0.016
6	H	0.257
7	H	0.224
8	H	0.239

	x	y	z	Total
	-1.060	-0.935	0.000	1.413
CHELPG
AIM
ESP

	x	y	z
x	5.364	-0.012	0.000
y	-0.012	6.404	0.000
z	0.000	0.000	1.882

<r²>	78.581
(<r²>)^1/2	8.865

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)