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	hartrees
Energy at 0K	-44.603394
Energy at 298.15K	-44.607942
HF Energy	-44.603394
Nuclear repulsion energy	83.505854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3182	1.45
2	A'	3278	3165	0.86
3	A'	3256	3145	3.68
4	A'	1576	1522	11.30
5	A'	1527	1475	31.68
6	A'	1352	1305	3.37
7	A'	1263	1219	1.05
8	A'	1158	1118	24.62
9	A'	1124	1086	10.67
10	A'	1092	1054	6.83
11	A'	1068	1031	44.04
12	A'	907	876	12.94
13	A'	896	865	20.23
14	A"	864	834	3.48
15	A"	835	807	45.82
16	A"	749	723	49.80
17	A"	652	630	23.41
18	A"	610	589	4.56

Atom	x (Å)	y (Å)
O1	-1.113	0.313
C2	0.000	1.109
N3	1.139	0.468
C4	0.768	-0.885
C5	-0.612	-0.975
H6	-0.170	2.186
H7	1.508	-1.683
H8	-1.340	-1.782

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3686	2.2569	2.2300	1.3824	2.0966	3.2947	2.1073
C2	1.3686		1.3070	2.1368	2.1723	1.0894	3.1737	3.1866
N3	2.2569	1.3070		1.4021	2.2681	2.1593	2.1822	3.3468
C4	2.2300	2.1368	1.4021		1.3824	3.2102	1.0887	2.2904
C5	1.3824	2.1723	2.2681	1.3824		3.1913	2.2347	1.0867
H6	2.0966	1.0894	2.1593	3.2102	3.1913		4.2167	4.1364
H7	3.2947	3.1737	2.1822	1.0887	2.2347	4.2167		2.8492
H8	2.1073	3.1866	3.3468	2.2904	1.0867	4.1364	2.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.013	O1	C2	H6	116.618
O1	C5	C4	107.525	O1	C5	H8	116.678
C2	O1	C5	104.305	C2	N3	C4	104.083
N3	C2	H6	128.369	N3	C4	C5	109.075
N3	C4	H7	121.844	C4	C5	H8	135.797
C5	C4	H7	129.082

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/CEP-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	-0.011
2	C	-0.478
3	N	0.184
4	C	-0.379
5	C	-0.189
6	H	0.275
7	H	0.297
8	H	0.302

	x	y	z	Total
	-1.291	-0.894	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	6.132	0.082	0.000
y	0.082	6.648	0.000
z	0.000	0.000	3.136

<r²>	63.484
(<r²>)^1/2	7.968

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)