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	hartrees
Energy at 0K	-43.556102
Energy at 298.15K	-43.560914
HF Energy	-43.556102
Nuclear repulsion energy	84.834470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3148	3.25
2	A'	3486	3131	5.65
3	A'	3467	3114	6.22
4	A'	1763	1583	32.26
5	A'	1702	1528	43.11
6	A'	1494	1341	12.32
7	A'	1382	1241	0.91
8	A'	1291	1160	40.86
9	A'	1220	1095	13.88
10	A'	1192	1070	10.22
11	A'	1159	1041	58.06
12	A'	999	897	12.12
13	A'	978	878	24.46
14	A"	1016	912	3.69
15	A"	983	883	12.92
16	A"	866	778	54.92
17	A"	702	630	35.77
18	A"	657	590	9.38

Atom	x (Å)	y (Å)
O1	-1.090	0.310
C2	0.000	1.090
N3	1.117	0.469
C4	0.752	-0.876
C5	-0.602	-0.962
H6	-0.165	2.152
H7	1.481	-1.665
H8	-1.316	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3397	2.2126	2.1908	1.3622	2.0604	3.2420	2.0841
C2	1.3397		1.2782	2.1047	2.1380	1.0747	3.1276	3.1403
N3	2.2126	1.2782		1.3933	2.2365	2.1158	2.1644	3.3008
C4	2.1908	2.1047	1.3933		1.3570	3.1635	1.0742	2.2500
C5	1.3622	2.1380	2.2365	1.3570		3.1439	2.1987	1.0722
H6	2.0604	1.0747	2.1158	3.1635	3.1439		4.1565	4.0789
H7	3.2420	3.1276	2.1644	1.0742	2.1987	4.1565		2.7990
H8	2.0841	3.1403	3.3008	2.2500	1.0722	4.0789	2.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.353	O1	C2	H6	116.738
O1	C5	C4	107.348	O1	C5	H8	117.264
C2	O1	C5	104.606	C2	N3	C4	103.880
N3	C2	H6	127.909	N3	C4	C5	108.813
N3	C4	H7	122.074	C4	C5	H8	135.388
C5	C4	H7	129.113

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/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	-0.117
2	C	-0.337
3	N	0.087
4	C	-0.297
5	C	-0.113
6	H	0.239
7	H	0.267
8	H	0.271

	x	y	z	Total
	-1.384	-0.861	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	5.931	0.034	0.000
y	0.034	5.981	0.000
z	0.000	0.000	3.072

<r²>	62.286
(<r²>)^1/2	7.892

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)