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	hartrees
Energy at 0K	-245.902671
Energy at 298.15K	-245.907336
HF Energy	-245.902671
Nuclear repulsion energy	164.177586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3183	0.46
2	A'	3283	3155	0.58
3	A'	3275	3148	2.61
4	A'	1601	1538	15.66
5	A'	1553	1493	24.04
6	A'	1378	1324	3.65
7	A'	1278	1228	0.19
8	A'	1186	1140	23.56
9	A'	1150	1105	11.18
10	A'	1117	1073	5.42
11	A'	1092	1050	35.85
12	A'	936	899	17.96
13	A'	921	885	17.52
14	A"	898	863	0.92
15	A"	859	826	20.91
16	A"	778	748	35.93
17	A"	673	647	26.49
18	A"	637	612	5.18

Atom	x (Å)	y (Å)
O1	-1.096	0.308
C2	0.000	1.092
N3	1.119	0.460
C4	0.749	-0.871
C5	-0.594	-0.957
H6	-0.167	2.156
H7	1.479	-1.663
H8	-1.309	-1.760

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3473	2.2203	2.1897	1.3609	2.0682	3.2425	2.0787
C2	1.3473		1.2848	2.1008	2.1332	1.0772	3.1263	3.1375
N3	2.2203	1.2848		1.3819	2.2237	2.1280	2.1535	3.2900
C4	2.1897	2.1008	1.3819		1.3462	3.1625	1.0767	2.2417
C5	1.3609	2.1332	2.2237	1.3462		3.1421	2.1899	1.0747
H6	2.0682	1.0772	2.1280	3.1625	3.1421		4.1582	4.0787
H7	3.2425	3.1263	2.1535	1.0767	2.1899	4.1582		2.7893
H8	2.0787	3.1375	3.2900	2.2417	1.0747	4.0787	2.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.011	O1	C2	H6	116.645
O1	C5	C4	107.970	O1	C5	H8	116.692
C2	O1	C5	103.931	C2	N3	C4	103.897
N3	C2	H6	128.344	N3	C4	C5	109.190
N3	C4	H7	121.814	C4	C5	H8	135.338
C5	C4	H7	128.995

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.141
2	C	0.062
3	N	-0.185
4	C	-0.126
5	C	-0.021
6	H	0.133
7	H	0.131
8	H	0.146

	x	y	z	Total
	-1.334	-0.765	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	6.322	0.068	0.000
y	0.068	7.119	0.000
z	0.000	0.000	3.649

<r²>	75.099
(<r²>)^1/2	8.666

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)