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	hartrees
Energy at 0K	-245.849119
Energy at 298.15K	-245.853760
HF Energy	-245.849119
Nuclear repulsion energy	164.036794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3185	1.06
2	A'	3299	3162	0.47
3	A'	3283	3147	3.54
4	A'	1611	1544	18.62
5	A'	1563	1498	25.69
6	A'	1384	1326	3.40
7	A'	1281	1228	0.34
8	A'	1192	1142	25.34
9	A'	1158	1110	12.21
10	A'	1121	1074	4.88
11	A'	1098	1053	40.61
12	A'	941	902	19.24
13	A'	925	887	16.80
14	A"	878	841	1.49
15	A"	844	809	25.23
16	A"	765	733	36.22
17	A"	674	646	27.79
18	A"	637	611	5.42

Atom	x (Å)	y (Å)
O1	-1.098	0.308
C2	0.000	1.089
N3	1.122	0.461
C4	0.751	-0.870
C5	-0.596	-0.956
H6	-0.170	2.154
H7	1.484	-1.662
H8	-1.316	-1.757

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3477	2.2259	2.1923	1.3604	2.0666	3.2479	2.0765
C2	1.3477		1.2862	2.0983	2.1305	1.0789	3.1260	3.1357
N3	2.2259	1.2862		1.3825	2.2275	2.1304	2.1539	3.2964
C4	2.1923	2.0983	1.3825		1.3492	3.1619	1.0792	2.2487
C5	1.3604	2.1305	2.2275	1.3492		3.1398	2.1963	1.0769
H6	2.0666	1.0789	2.1304	3.1619	3.1398		4.1597	4.0760
H7	3.2479	3.1260	2.1539	1.0792	2.1963	4.1597		2.8015
H8	2.0765	3.1357	3.2964	2.2487	1.0769	4.0760	2.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.348	O1	C2	H6	116.346
O1	C5	C4	108.016	O1	C5	H8	116.370
C2	O1	C5	103.757	C2	N3	C4	103.622
N3	C2	H6	128.306	N3	C4	C5	109.256
N3	C4	H7	121.592	C4	C5	H8	135.614
C5	C4	H7	129.152

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/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	-0.214
2	C	0.085
3	N	-0.304
4	C	-0.167
5	C	-0.105
6	H	0.244
7	H	0.224
8	H	0.237

	x	y	z	Total
	-1.338	-0.799	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.906	0.043	0.000
y	0.043	6.643	0.000
z	0.000	0.000	3.027

<r²>	75.174
(<r²>)^1/2	8.670

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)