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	hartrees
Energy at 0K	-245.906114
Energy at 298.15K	-245.910777
HF Energy	-245.906114
Nuclear repulsion energy	164.170317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3186	0.40
2	A'	3284	3159	0.93
3	A'	3276	3151	2.55
4	A'	1598	1537	16.21
5	A'	1550	1491	26.52
6	A'	1376	1324	3.55
7	A'	1277	1228	0.17
8	A'	1185	1140	24.86
9	A'	1148	1104	11.58
10	A'	1115	1073	5.02
11	A'	1091	1049	37.06
12	A'	935	899	18.51
13	A'	920	885	15.09
14	A"	899	864	0.99
15	A"	860	827	22.30
16	A"	779	749	38.38
17	A"	672	646	26.70
18	A"	635	611	5.07

Atom	x (Å)	y (Å)
O1	-1.095	0.308
C2	0.000	1.093
N3	1.118	0.460
C4	0.749	-0.872
C5	-0.594	-0.958
H6	-0.167	2.157
H7	1.479	-1.664
H8	-1.309	-1.760

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3474	2.2185	2.1896	1.3614	2.0690	3.2423	2.0795
C2	1.3474		1.2848	2.1030	2.1351	1.0771	3.1282	3.1392
N3	2.2185	1.2848		1.3823	2.2232	2.1286	2.1542	3.2895
C4	2.1896	2.1030	1.3823		1.3461	3.1646	1.0765	2.2415
C5	1.3614	2.1351	2.2232	1.3461		3.1441	2.1898	1.0746
H6	2.0690	1.0771	2.1286	3.1646	3.1441		4.1601	4.0806
H7	3.2423	3.1282	2.1542	1.0765	2.1898	4.1601		2.7891
H8	2.0795	3.1392	3.2895	2.2415	1.0746	4.0806	2.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.862	O1	C2	H6	116.721
O1	C5	C4	107.935	O1	C5	H8	116.731
C2	O1	C5	104.039	C2	N3	C4	104.027
N3	C2	H6	128.417	N3	C4	C5	109.136
N3	C4	H7	121.860	C4	C5	H8	135.334
C5	C4	H7	129.003

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/aug-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	-0.247
2	C	-0.231
3	N	-0.482
4	C	-0.204
5	C	-0.341
6	H	0.535
7	H	0.467
8	H	0.503

	x	y	z	Total
	-1.348	-0.783	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	6.928	0.136	0.000
y	0.136	7.693	0.000
z	0.000	0.000	4.435

<r²>	75.279
(<r²>)^1/2	8.676

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)