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	hartrees
Energy at 0K	-245.809073
Energy at 298.15K	-245.813709
HF Energy	-245.809073
Nuclear repulsion energy	163.678404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3191	0.51
2	A'	3318	3170	1.06
3	A'	3302	3155	2.80
4	A'	1611	1539	19.27
5	A'	1561	1491	28.81
6	A'	1388	1326	3.24
7	A'	1280	1222	0.25
8	A'	1202	1148	28.41
9	A'	1162	1110	9.53
10	A'	1123	1073	1.66
11	A'	1100	1051	45.07
12	A'	934	892	19.28
13	A'	919	878	13.55
14	A"	884	845	2.09
15	A"	848	810	29.07
16	A"	769	735	40.41
17	A"	667	637	28.85
18	A"	630	601	4.67

Atom	x (Å)	y (Å)
O1	-1.098	0.309
C2	0.000	1.095
N3	1.124	0.461
C4	0.752	-0.873
C5	-0.599	-0.960
H6	-0.168	2.162
H7	1.484	-1.667
H8	-1.317	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3506	2.2271	2.1957	1.3635	2.0733	3.2518	2.0837
C2	1.3506		1.2905	2.1073	2.1404	1.0798	3.1358	3.1474
N3	2.2271	1.2905		1.3850	2.2327	2.1360	2.1582	3.3023
C4	2.1957	2.1073	1.3850		1.3535	3.1717	1.0799	2.2526
C5	1.3635	2.1404	2.2327	1.3535		3.1512	2.1998	1.0780
H6	2.0733	1.0798	2.1360	3.1717	3.1512		4.1703	4.0899
H7	3.2518	3.1358	2.1582	1.0799	2.1998	4.1703		2.8034
H8	2.0837	3.1474	3.3023	2.2526	1.0780	4.0899	2.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.953	O1	C2	H6	116.644
O1	C5	C4	107.831	O1	C5	H8	116.696
C2	O1	C5	104.110	C2	N3	C4	103.877
N3	C2	H6	128.403	N3	C4	C5	109.229
N3	C4	H7	121.733	C4	C5	H8	135.473
C5	C4	H7	129.038

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/6-31+G**

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	-0.248
2	C	0.119
3	N	-0.269
4	C	-0.134
5	C	-0.012
6	H	0.181
7	H	0.175
8	H	0.188

	x	y	z	Total
	-1.374	-0.860	0.000	1.621
CHELPG
AIM
ESP

	x	y	z
x	6.703	0.124	0.000
y	0.124	7.142	0.000
z	0.000	0.000	3.987

<r²>	75.707
(<r²>)^1/2	8.701

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)