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	hartrees
Energy at 0K	-242.676924
Energy at 298.15K	-242.681299
HF Energy	-242.676924
Nuclear repulsion energy	159.181803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3157	14.40
2	A'	3541	3127	29.60
3	A'	3537	3123	36.30
4	A'	1662	1468	6.83
5	A'	1597	1410	4.47
6	A'	1427	1260	11.35
7	A'	1302	1150	4.84
8	A'	1263	1115	10.22
9	A'	1176	1039	2.68
10	A'	1150	1016	3.72
11	A'	1113	983	8.26
12	A'	939	829	14.77
13	A'	926	818	1.69
14	A"	923	815	0.23
15	A"	825	729	23.51
16	A"	805	711	9.06
17	A"	654	577	4.00
18	A"	621	548	1.36

Atom	x (Å)	y (Å)
O1	-1.144	0.315
C2	0.000	1.122
N3	1.174	0.471
C4	0.765	-0.897
C5	-0.608	-0.977
H6	-0.166	2.209
H7	1.496	-1.711
H8	-1.328	-1.804

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4002	2.3233	2.2613	1.3993	2.1314	3.3287	2.1275
C2	1.4002		1.3423	2.1591	2.1858	1.0997	3.2043	3.2135
N3	2.3233	1.3423		1.4277	2.2962	2.1950	2.2060	3.3813
C4	2.2613	2.1591	1.4277		1.3752	3.2427	1.0948	2.2806
C5	1.3993	2.1858	2.2962	1.3752		3.2169	2.2289	1.0961
H6	2.1314	1.0997	2.1950	3.2427	3.2169		4.2586	4.1780
H7	3.3287	3.2043	2.2060	1.0948	2.2289	4.2586		2.8255
H8	2.1275	3.2135	3.3813	2.2806	1.0961	4.1780	2.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.786	O1	C2	H6	116.478
O1	C5	C4	109.177	O1	C5	H8	116.452
C2	O1	C5	102.663	C2	N3	C4	102.374
N3	C2	H6	127.736	N3	C4	C5	110.000
N3	C4	H7	121.413	C4	C5	H8	134.370
C5	C4	H7	128.588

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/STO-3G

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	-0.116
2	C	0.078
3	N	-0.226
4	C	-0.052
5	C	-0.014
6	H	0.116
7	H	0.104
8	H	0.111

	x	y	z	Total
	-1.482	-0.695	0.000	1.636
CHELPG
AIM
ESP

	x	y	z
x	3.511	-0.050	0.000
y	-0.050	4.445	0.000
z	0.000	0.000	0.826

<r²>	77.538
(<r²>)^1/2	8.806

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)