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	hartrees
Energy at 0K	-245.869998
Energy at 298.15K	-245.874637
HF Energy	-245.869998
Nuclear repulsion energy	164.007649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3188	1.13
2	A'	3299	3166	0.50
3	A'	3283	3150	3.68
4	A'	1608	1543	18.47
5	A'	1560	1497	25.67
6	A'	1382	1326	3.41
7	A'	1281	1229	0.34
8	A'	1187	1139	24.53
9	A'	1154	1108	12.62
10	A'	1118	1073	5.48
11	A'	1095	1051	40.31
12	A'	941	903	19.43
13	A'	925	888	17.05
14	A"	877	842	1.59
15	A"	843	809	25.23
16	A"	764	734	36.07
17	A"	674	647	27.82
18	A"	637	611	5.55

Atom	x (Å)	y (Å)
O1	-1.098	0.308
C2	0.000	1.090
N3	1.122	0.461
C4	0.751	-0.871
C5	-0.596	-0.957
H6	-0.170	2.155
H7	1.484	-1.662
H8	-1.315	-1.758

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3483	2.2253	2.1925	1.3611	2.0674	3.2478	2.0773
C2	1.3483		1.2861	2.0996	2.1322	1.0786	3.1268	3.1372
N3	2.2253	1.2861		1.3827	2.2276	2.1305	2.1540	3.2963
C4	2.1925	2.0996	1.3827		1.3492	3.1629	1.0790	2.2485
C5	1.3611	2.1322	2.2276	1.3492		3.1414	2.1960	1.0767
H6	2.0674	1.0786	2.1305	3.1629	3.1414		4.1603	4.0774
H7	3.2478	3.1268	2.1540	1.0790	2.1960	4.1603		2.8011
H8	2.0773	3.1372	3.2963	2.2485	1.0767	4.0774	2.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.264	O1	C2	H6	116.391
O1	C5	C4	107.984	O1	C5	H8	116.398
C2	O1	C5	103.805	C2	N3	C4	103.696
N3	C2	H6	128.345	N3	C4	C5	109.252
N3	C4	H7	121.601	C4	C5	H8	135.618
C5	C4	H7	129.147

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/6-311G*

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	-0.213
2	C	0.081
3	N	-0.300
4	C	-0.169
5	C	-0.105
6	H	0.244
7	H	0.224
8	H	0.238

	x	y	z	Total
	-1.332	-0.801	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	5.910	0.044	0.000
y	0.044	6.653	0.000
z	0.000	0.000	3.029

<r²>	75.200
(<r²>)^1/2	8.672

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)