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	hartrees
Energy at 0K	-244.633377
Energy at 298.15K	-244.637816
HF Energy	-244.633377
Nuclear repulsion energy	158.690962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3243	0.23
2	A'	3244	3226	0.08
3	A'	3225	3207	1.42
4	A'	1468	1460	3.46
5	A'	1410	1402	10.42
6	A'	1281	1274	15.26
7	A'	1229	1222	0.11
8	A'	1120	1114	7.96
9	A'	1002	997	3.45
10	A'	986	981	9.46
11	A'	928	923	15.46
12	A'	864	860	17.23
13	A'	836	831	27.94
14	A"	867	862	1.72
15	A"	798	794	45.12
16	A"	750	746	30.11
17	A"	639	636	14.65
18	A"	598	595	10.57

Atom	x (Å)	y (Å)
O1	-1.124	0.311
C2	0.000	1.150
N3	1.135	0.477
C4	0.770	-0.902
C5	-0.601	-1.004
H6	-0.169	2.218
H7	1.509	-1.692
H8	-1.309	-1.819

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4030	2.2655	2.2493	1.4148	2.1334	3.3084	2.1381
C2	1.4030		1.3201	2.1923	2.2365	1.0811	3.2181	3.2452
N3	2.2655	1.3201		1.4266	2.2820	2.1755	2.2007	3.3534
C4	2.2493	2.1923	1.4266		1.3749	3.2586	1.0817	2.2720
C5	1.4148	2.2365	2.2820	1.3749		3.2510	2.2199	1.0796
H6	2.1334	1.0811	2.1755	3.2586	3.2510		4.2549	4.1954
H7	3.3084	3.2181	2.2007	1.0817	2.2199	4.2549		2.8209
H8	2.1381	3.2452	3.3534	2.2720	1.0796	4.1954	2.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.566	O1	C2	H6	117.783
O1	C5	C4	107.455	O1	C5	H8	117.364
C2	O1	C5	105.064	C2	N3	C4	105.842
N3	C2	H6	129.651	N3	C4	C5	109.073
N3	C4	H7	122.043	C4	C5	H8	135.180
C5	C4	H7	128.884

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: BLYP/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	-0.405
2	C	0.252
3	N	-0.450
4	C	-0.057
5	C	0.029
6	H	0.229
7	H	0.193
8	H	0.209

	x	y	z	Total
	-1.053	-0.899	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	5.386	-0.019	0.000
y	-0.019	6.477	0.000
z	0.000	0.000	1.874

<r²>	79.072
(<r²>)^1/2	8.892

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)