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	hartrees
Energy at 0K	-245.834732
Energy at 298.15K	-245.839379
HF Energy	-245.834732
Nuclear repulsion energy	163.543202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3201	0.51
2	A'	3302	3176	0.58
3	A'	3287	3162	2.59
4	A'	1609	1548	15.94
5	A'	1562	1503	24.12
6	A'	1378	1325	2.96
7	A'	1262	1213	0.41
8	A'	1191	1145	23.50
9	A'	1163	1119	9.84
10	A'	1111	1069	3.48
11	A'	1093	1051	37.89
12	A'	936	900	19.09
13	A'	920	885	16.79
14	A"	882	849	0.96
15	A"	847	815	21.97
16	A"	770	740	29.29
17	A"	672	647	24.48
18	A"	636	611	4.71

Atom	x (Å)	y (Å)
O1	-1.101	0.309
C2	0.000	1.092
N3	1.127	0.461
C4	0.753	-0.872
C5	-0.599	-0.958
H6	-0.171	2.165
H7	1.490	-1.672
H8	-1.324	-1.765

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3507	2.2327	2.1985	1.3625	2.0763	3.2611	2.0863
C2	1.3507		1.2914	2.1038	2.1355	1.0870	3.1397	3.1489
N3	2.2327	1.2914		1.3849	2.2346	2.1419	2.1637	3.3110
C4	2.1985	2.1038	1.3849		1.3554	3.1752	1.0870	2.2609
C5	1.3625	2.1355	2.2346	1.3554		3.1525	2.2079	1.0848
H6	2.0763	1.0870	2.1419	3.1752	3.1525		4.1811	4.0963
H7	3.2611	3.1397	2.1637	1.0870	2.2079	4.1811		2.8152
H8	2.0863	3.1489	3.3110	2.2609	1.0848	4.0963	2.8152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.344	O1	C2	H6	116.390
O1	C5	C4	107.977	O1	C5	H8	116.513
C2	O1	C5	103.831	C2	N3	C4	103.589
N3	C2	H6	128.266	N3	C4	C5	109.260
N3	C4	H7	121.698	C4	C5	H8	135.510
C5	C4	H7	129.042

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.171
2	C	0.194
3	N	-0.225
4	C	0.008
5	C	0.071
6	H	0.055
7	H	0.029
8	H	0.038

	x	y	z	Total
	-1.304	-0.716	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	5.807	0.027	0.000
y	0.027	6.738	0.000
z	0.000	0.000	2.765

<r²>	75.422
(<r²>)^1/2	8.685

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)