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	hartrees
Energy at 0K	-245.975772
Energy at 298.15K	-245.980430
HF Energy	-245.975772
Nuclear repulsion energy	163.788687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3151	0.71
2	A'	3296	3133	0.46
3	A'	3280	3118	2.89
4	A'	1636	1555	20.16
5	A'	1580	1502	26.63
6	A'	1400	1331	4.68
7	A'	1285	1221	0.21
8	A'	1227	1166	30.50
9	A'	1164	1106	11.68
10	A'	1131	1075	2.31
11	A'	1109	1054	39.14
12	A'	941	894	18.76
13	A'	922	877	17.20
14	A"	891	847	0.81
15	A"	870	827	15.60
16	A"	776	737	30.44
17	A"	674	640	28.57
18	A"	637	605	5.12

Atom	x (Å)	y (Å)
O1	-1.095	0.308
C2	0.000	1.095
N3	1.122	0.463
C4	0.750	-0.874
C5	-0.598	-0.960
H6	-0.170	2.161
H7	1.481	-1.667
H8	-1.316	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3489	2.2234	2.1911	1.3619	2.0713	3.2460	2.0823
C2	1.3489		1.2881	2.1064	2.1401	1.0792	3.1337	3.1460
N3	2.2234	1.2881		1.3875	2.2327	2.1335	2.1598	3.3014
C4	2.1911	2.1064	1.3875		1.3508	3.1705	1.0787	2.2490
C5	1.3619	2.1401	2.2327	1.3508		3.1500	2.1958	1.0768
H6	2.0713	1.0792	2.1335	3.1705	3.1500		4.1683	4.0874
H7	3.2460	3.1337	2.1598	1.0787	2.1958	4.1683		2.7982
H8	2.0823	3.1460	3.3014	2.2490	1.0768	4.0874	2.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.927	O1	C2	H6	116.650
O1	C5	C4	107.751	O1	C5	H8	116.782
C2	O1	C5	104.275	C2	N3	C4	103.801
N3	C2	H6	128.423	N3	C4	C5	109.246
N3	C4	H7	121.768	C4	C5	H8	135.467
C5	C4	H7	128.986

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/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	-0.420
2	C	0.307
3	N	-0.439
4	C	-0.013
5	C	0.094
6	H	0.165
7	H	0.146
8	H	0.161

	x	y	z	Total
	-1.334	-0.832	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	5.759	0.011	0.000
y	0.011	6.515	0.000
z	0.000	0.000	2.510

<r²>	75.219
(<r²>)^1/2	8.673

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)