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	hartrees
Energy at 0K	-245.820456
Energy at 298.15K	-245.825095
HF Energy	-245.820456
Nuclear repulsion energy	163.749663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3187	0.45
2	A'	3314	3162	0.26
3	A'	3300	3149	2.69
4	A'	1618	1544	16.32
5	A'	1569	1497	24.63
6	A'	1391	1328	3.88
7	A'	1284	1226	0.24
8	A'	1204	1149	25.73
9	A'	1164	1111	9.44
10	A'	1127	1075	2.18
11	A'	1103	1053	38.81
12	A'	936	893	18.01
13	A'	920	878	17.00
14	A"	883	842	1.92
15	A"	845	806	21.38
16	A"	770	735	27.08
17	A"	673	642	25.31
18	A"	635	606	3.92

Atom	x (Å)	y (Å)
O1	-1.099	0.308
C2	0.000	1.092
N3	1.125	0.461
C4	0.752	-0.871
C5	-0.598	-0.959
H6	-0.169	2.159
H7	1.484	-1.665
H8	-1.315	-1.762

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3504	2.2296	2.1950	1.3627	2.0711	3.2505	2.0817
C2	1.3504		1.2897	2.1025	2.1362	1.0796	3.1310	3.1430
N3	2.2296	1.2897		1.3840	2.2323	2.1341	2.1564	3.3014
C4	2.1950	2.1025	1.3840		1.3521	3.1667	1.0797	2.2508
C5	1.3627	2.1362	2.2323	1.3521		3.1466	2.1979	1.0775
H6	2.0711	1.0796	2.1341	3.1667	3.1466		4.1654	4.0850
H7	3.2505	3.1310	2.1564	1.0797	2.1979	4.1654		2.8008
H8	2.0817	3.1430	3.3014	2.2508	1.0775	4.0850	2.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.221	O1	C2	H6	116.487
O1	C5	C4	107.907	O1	C5	H8	116.618
C2	O1	C5	103.882	C2	N3	C4	103.643
N3	C2	H6	128.291	N3	C4	C5	109.347
N3	C4	H7	121.666	C4	C5	H8	135.475
C5	C4	H7	128.987

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/6-31G**

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	-0.397
2	C	0.293
3	N	-0.431
4	C	-0.016
5	C	0.085
6	H	0.164
7	H	0.144
8	H	0.158

	x	y	z	Total
	-1.333	-0.816	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	5.741	0.026	0.000
y	0.026	6.529	0.000
z	0.000	0.000	2.533

<r²>	75.165
(<r²>)^1/2	8.670

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)