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	hartrees
Energy at 0K	-246.086139
Energy at 298.15K	-246.090735
HF Energy	-246.086139
Nuclear repulsion energy	162.905288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3198	0.51
2	A'	3297	3179	0.80
3	A'	3279	3161	2.79
4	A'	1582	1526	14.28
5	A'	1532	1477	32.48
6	A'	1365	1316	3.59
7	A'	1277	1232	0.19
8	A'	1170	1128	22.90
9	A'	1128	1087	11.65
10	A'	1102	1063	7.38
11	A'	1074	1036	42.34
12	A'	924	891	18.91
13	A'	913	881	15.99
14	A"	875	843	2.69
15	A"	835	805	28.73
16	A"	757	730	36.18
17	A"	660	636	27.48
18	A"	621	598	5.44

Atom	x (Å)	y (Å)
O1	-1.099	0.314
C2	0.000	1.104
N3	1.124	0.463
C4	0.754	-0.884
C5	-0.602	-0.965
H6	-0.162	2.173
H7	1.487	-1.677
H8	-1.320	-1.769

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3532	2.2282	2.2065	1.3721	2.0817	3.2639	2.0949
C2	1.3532		1.2944	2.1264	2.1547	1.0811	3.1539	3.1619
N3	2.2282	1.2944		1.3970	2.2402	2.1399	2.1706	3.3101
C4	2.2065	2.1264	1.3970		1.3583	3.1914	1.0801	2.2550
C5	1.3721	2.1547	2.2402	1.3583		3.1686	2.2073	1.0782
H6	2.0817	1.0811	2.1399	3.1914	3.1686		4.1885	4.1087
H7	3.2639	3.1539	2.1706	1.0801	2.2073	4.1885		2.8088
H8	2.0949	3.1619	3.3101	2.2550	1.0782	4.1087	2.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.593	O1	C2	H6	117.105
O1	C5	C4	107.824	O1	C5	H8	117.008
C2	O1	C5	104.484	C2	N3	C4	104.316
N3	C2	H6	128.302	N3	C4	C5	108.783
N3	C4	H7	121.865	C4	C5	H8	135.168
C5	C4	H7	129.351

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/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	-0.280
2	C	0.176
3	N	-0.297
4	C	-0.081
5	C	0.024
6	H	0.155
7	H	0.145
8	H	0.158

	x	y	z	Total
	-1.323	-0.889	0.000	1.594
CHELPG
AIM
ESP

	x	y	z
x	6.841	0.130	0.000
y	0.130	7.294	0.000
z	0.000	0.000	4.094

<r²>	76.394
(<r²>)^1/2	8.740

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)